Monoterpenes-51-G4

GENERAL INFO

Title:	Monoterpenes-51-G4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193051
Program:	Gaussian 16 ES64L-G16RevA.03
Author:	Pahima, Efrat
Formula:	C10H16
Calculation type:	Geometry optimization Minimum
Method(s):	RB3LYP RCCSD RMP4SDTQ RMP2-Full RHF G4
Temperature	298.150 298.150 K
Pressure	1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity:

0 1

Full point group


Full point group	C1	NOp	1

JOB |

Energies

Energy	Value	Units
SCF Done:	-390.631959692	Eh
Zero-point correction	0.233723	Eh
Thermal correction to Energy	0.244204	Eh
Thermal correction to Enthalpy	0.245148	Eh
Thermal correction to Gibbs Free Energy	0.199163	Eh
Sum of electronic and zero-point Energies	-390.398237	Eh
Sum of electronic and thermal Energies	-390.387756	Eh
Sum of electronic and thermal Enthalpies	-390.386812	Eh
Sum of electronic and thermal Free Energies	-390.432797	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0583	0.2508	0.2293	0.3448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.3981	-62.3641	-64.1652	-0.4562	-0.3733	0.0227

JOB |

Energies

Energy	Value	Units
SCF Done:	-390.631959692	Eh
Zero-point correction	0.233723	Eh
Thermal correction to Energy	0.244204	Eh
Thermal correction to Enthalpy	0.245148	Eh
Thermal correction to Gibbs Free Energy	0.199163	Eh
Sum of electronic and zero-point Energies	-390.398237	Eh
Sum of electronic and thermal Energies	-390.387756	Eh
Sum of electronic and thermal Enthalpies	-390.386812	Eh
Sum of electronic and thermal Free Energies	-390.432797	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0583	0.2508	0.2293	0.3448

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.3981	-62.3641	-64.1652	-0.4562	-0.3733	0.0227

JOB |

Energies

Energy	Value	Units
SCF Done:	-387.882128542	Eh


alpha-alpha	T2 =	0.5846193388e-01	E2 =	-0.1650626615e+00
alpha-beta	T2 =	0.3413796594e+00	E2 =	-0.9873867040e+00
beta-beta	T2 =	0.5846193388e-01	E2 =	-0.1650626615e+00
	ANorm	0.1207602388e+01
	E2	-0.1317512027e+01
	EUMP2	-0.38919964056896e+03

Energy	Value	Units
HF	-387.8821285	Eh
MP2	-389.1996406	Eh
MP3	-389.2717082	Eh
MP4D	-389.3055957	Eh
MP4DQ	-389.2780388	Eh
MP4SDTQ	-389.3429817	Eh
MP4SDQ	-389.2897666	Eh
CCSD	-389.291178	Eh
CCSD(T)	-389.3441263	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0756	0.2116	0.2033	0.3031

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.2384	-63.1150	-65.6025	-0.3450	-0.4581	0.1798

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Energies

Energy	Value	Units
SCF Done:	-387.888087033	Eh


alpha-alpha	T2 =	0.6034666663e-01	E2 =	-0.1676368506e+00
alpha-beta	T2 =	0.3470443150e+00	E2 =	-0.9967743530e+00
beta-beta	T2 =	0.6034666663e-01	E2 =	-0.1676368506e+00
	ANorm	0.1211502228e+01
	E2	-0.1332048054e+01
	EUMP2	-0.38922013508726e+03

Energy	Value	Units
HF	-387.888087	Eh
MP2	-389.2201351	Eh
MP3	-389.2905052	Eh
MP4D	-389.3249823	Eh
MP4DQ	-389.296541	Eh
MP4SDQ	-389.309129	Eh
MP4SDTQ	-389.3648902	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1452	0.3002	0.3153	0.4589

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.2047	-64.0875	-66.6962	-0.5498	-0.6804	0.1400

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Energies

Energy	Value	Units
SCF Done:	-387.927471215	Eh


alpha-alpha	T2 =	0.6737694831e-01	E2 =	-0.1927849545e+00
alpha-beta	T2 =	0.3950273586e+00	E2 =	-0.1231000844e+01
beta-beta	T2 =	0.6737694831e-01	E2 =	-0.1927849545e+00
	ANorm	0.1236843262e+01
	E2	-0.1616570753e+01
	EUMP2	-0.38954404196826e+03

Energy	Value	Units
HF	-387.9274712	Eh
MP2	-389.544042	Eh
MP3	-389.6236708	Eh
MP4D	-389.6618814	Eh
MP4DQ	-389.6195949	Eh
MP4SDQ	-389.6309189	Eh
MP4SDTQ	-389.7058122	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0825	0.2132	0.2028	0.3056

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.9062	-62.8462	-65.0421	-0.3620	-0.4648	0.1842

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Energies


alpha-alpha	T2 =	0.7179172841e-01	E2 =	-0.2230387736e+00
alpha-beta	T2 =	0.4210758773e+00	E2 =	-0.1689502892e+01
beta-beta	T2 =	0.7179172841e-01	E2 =	-0.2230387736e+00
	ANorm	0.1250863435e+01
	E2	-0.2135580439e+01
	EUMP2	-0.39013928433079e+03

Energy	Value	Units
HF	-388.0037039	Eh
MP2	-390.1392843	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1752	0.3050	0.3220	0.4768

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7728	-63.6411	-66.0983	-0.6020	-0.7424	0.1017

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Energies

Energy	Value	Units
SCF Done:	-388.033376429	Eh

Energy	Value	Units
HF	-388.0333764	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1727	0.3018	0.3200	0.4725

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7836	-63.6360	-66.0646	-0.5882	-0.7346	0.0916

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Energies

Energy	Value	Units
HF	-387.9274712	Eh
MP2	-389.544042	Eh
MP3	-389.6236708	Eh
MP4D	-389.6618814	Eh
MP4DQ	-389.6195949	Eh
MP4SDQ	-389.6309189	Eh
MP4SDTQ	-389.7058122	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.0825	0.2132	0.2028	0.3056

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.9062	-62.8462	-65.0421	-0.3620	-0.4648	0.1842

JOB |

Energies

Energy	Value	Units
SCF Done:	-388.003703892	Eh


alpha-alpha	T2 =	0.7179172841e-01	E2 =	-0.2230387736e+00
alpha-beta	T2 =	0.4210758773e+00	E2 =	-0.1689502892e+01
beta-beta	T2 =	0.7179172841e-01	E2 =	-0.2230387736e+00
	ANorm	0.1250863435e+01
	E2	-0.2135580439e+01
	EUMP2	-0.39013928433080e+03

Energy	Value	Units
HF	-388.0037039	Eh
MP2	-390.1392843	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1752	0.3050	0.3220	0.4768

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7728	-63.6411	-66.0983	-0.6020	-0.7424	0.1017

JOB |

Energies

Energy	Value	Units
SCF Done:	-388.033376429	Eh

Energy	Value	Units
HF	-388.0333764	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1727	0.3018	0.3200	0.4725

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7836	-63.6360	-66.0646	-0.5882	-0.7346	0.0916

JOB |

Energies

Energy	Value	Units
SCF Done:	-388.039319267	Eh

Energy	Value	Units
HF	-388.0393193	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1730	0.3030	0.3197	0.4732

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.7815	-63.6244	-66.0434	-0.5932	-0.7358	0.0878

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