Monoterpenes-41-G4

GENERAL INFO

Title:	Monoterpenes-41-G4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193061
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:	-390.676274103	Eh
Zero-point correction	0.234817	Eh
Thermal correction to Energy	0.244934	Eh
Thermal correction to Enthalpy	0.245878	Eh
Thermal correction to Gibbs Free Energy	0.200228	Eh
Sum of electronic and zero-point Energies	-390.441457	Eh
Sum of electronic and thermal Energies	-390.431340	Eh
Sum of electronic and thermal Enthalpies	-390.430396	Eh
Sum of electronic and thermal Free Energies	-390.476046	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1551	0.0821	-0.5399	0.5677

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.6502	-63.3490	-62.2199	1.0782	-0.3024	0.5667

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Energies

Energy	Value	Units
SCF Done:	-390.676274103	Eh
Zero-point correction	0.234817	Eh
Thermal correction to Energy	0.244934	Eh
Thermal correction to Enthalpy	0.245878	Eh
Thermal correction to Gibbs Free Energy	0.200228	Eh
Sum of electronic and zero-point Energies	-390.441457	Eh
Sum of electronic and thermal Energies	-390.431340	Eh
Sum of electronic and thermal Enthalpies	-390.430396	Eh
Sum of electronic and thermal Free Energies	-390.476046	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1551	0.0821	-0.5399	0.5677

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.6502	-63.3490	-62.2199	1.0782	-0.3024	0.5667

JOB |

Energies

Energy	Value	Units
SCF Done:	-387.936610879	Eh


alpha-alpha	T2 =	0.5750981475e-01	E2 =	-0.1635628967e+00
alpha-beta	T2 =	0.3361526890e+00	E2 =	-0.9806973654e+00
beta-beta	T2 =	0.5750981475e-01	E2 =	-0.1635628967e+00
	ANorm	0.1204646138e+01
	E2	-0.1307823159e+01
	EUMP2	-0.38924443403764e+03

Energy	Value	Units
HF	-387.9366109	Eh
MP2	-389.244434	Eh
MP3	-389.3182921	Eh
MP4D	-389.3512973	Eh
MP4DQ	-389.3247667	Eh
MP4SDTQ	-389.387387	Eh
MP4SDQ	-389.3360941	Eh
CCSD	-389.337531	Eh
CCSD(T)	-389.3889324	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1864	0.0576	-0.5057	0.5420

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.7409	-64.4124	-62.8029	1.2691	-0.3470	0.6284

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Energies

Energy	Value	Units
SCF Done:	-387.942581733	Eh


alpha-alpha	T2 =	0.5944047181e-01	E2 =	-0.1662150176e+00
alpha-beta	T2 =	0.3419917724e+00	E2 =	-0.9904808359e+00
beta-beta	T2 =	0.5944047181e-01	E2 =	-0.1662150176e+00
	ANorm	0.1208665676e+01
	E2	-0.1322910871e+01
	EUMP2	-0.38926549260378e+03

Energy	Value	Units
HF	-387.9425817	Eh
MP2	-389.2654926	Eh
MP3	-389.337781	Eh
MP4D	-389.3713605	Eh
MP4DQ	-389.3438898	Eh
MP4SDQ	-389.3560177	Eh
MP4SDTQ	-389.4098682	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2446	0.0134	-0.5569	0.6084

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-64.7563	-65.3539	-63.6796	1.5083	-0.2120	0.6160

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Energies

Energy	Value	Units
SCF Done:	-387.981946342	Eh


alpha-alpha	T2 =	0.6633014791e-01	E2 =	-0.1910446740e+00
alpha-beta	T2 =	0.3896701431e+00	E2 =	-0.1223811062e+01
beta-beta	T2 =	0.6633014791e-01	E2 =	-0.1910446740e+00
	ANorm	0.1233827556e+01
	E2	-0.1605900410e+01
	EUMP2	-0.38958784675192e+03

Energy	Value	Units
HF	-387.9819463	Eh
MP2	-389.5878468	Eh
MP3	-389.6700718	Eh
MP4D	-389.7073301	Eh
MP4DQ	-389.6662302	Eh
MP4SDQ	-389.677086	Eh
MP4SDTQ	-389.7496098	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1678	0.0705	-0.5188	0.5497

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.4075	-64.0508	-62.5576	1.2368	-0.3486	0.5880

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Energies

Energy	Value	Units
SCF Done:	-388.058353129	Eh


alpha-alpha	T2 =	0.7068663719e-01	E2 =	-0.2212712364e+00
alpha-beta	T2 =	0.4155631911e+00	E2 =	-0.1682491557e+01
beta-beta	T2 =	0.7068663719e-01	E2 =	-0.2212712364e+00
	ANorm	0.1247772602e+01
	E2	-0.2125034030e+01
	EUMP2	-0.39018338715859e+03

Energy	Value	Units
HF	-388.0583531	Eh
MP2	-390.1833872	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2305	0.0393	-0.5752	0.6209

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-64.3084	-64.8951	-63.2946	1.4355	-0.1466	0.5711

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Energies

Energy	Value	Units
SCF Done:	-388.087998268	Eh

Energy	Value	Units
HF	-388.0879983	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2305	0.0389	-0.5778	0.6233

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-64.2807	-64.8875	-63.2907	1.4292	-0.1702	0.5702

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Energies

Energy	Value	Units
SCF Done:	-388.093972432	Eh

Energy	Value	Units
HF	-388.0939724	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2310	0.0399	-0.5761	0.6219

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-64.2724	-64.8714	-63.2743	1.4189	-0.1645	0.5699

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