Monoterpenes-25-G4

GENERAL INFO

Title:	Monoterpenes-25-G4
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/193077
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

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Energies

Energy	Value	Units
SCF Done:	-390.697533321	Eh
Zero-point correction	0.234654	Eh
Thermal correction to Energy	0.245074	Eh
Thermal correction to Enthalpy	0.246018	Eh
Thermal correction to Gibbs Free Energy	0.199936	Eh
Sum of electronic and zero-point Energies	-390.462879	Eh
Sum of electronic and thermal Energies	-390.452459	Eh
Sum of electronic and thermal Enthalpies	-390.451515	Eh
Sum of electronic and thermal Free Energies	-390.497598	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1789	0.2541	0.0344	0.3127

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.8926	-62.0664	-63.0868	0.2942	0.8030	-0.0029

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Energies

Energy	Value	Units
SCF Done:	-390.697533321	Eh
Zero-point correction	0.234654	Eh
Thermal correction to Energy	0.245074	Eh
Thermal correction to Enthalpy	0.246018	Eh
Thermal correction to Gibbs Free Energy	0.199936	Eh
Sum of electronic and zero-point Energies	-390.462879	Eh
Sum of electronic and thermal Energies	-390.452459	Eh
Sum of electronic and thermal Enthalpies	-390.451515	Eh
Sum of electronic and thermal Free Energies	-390.497598	Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1790	0.2541	0.0344	0.3127

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-61.8926	-62.0664	-63.0868	0.2942	0.8030	-0.0029

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Energies

Energy	Value	Units
SCF Done:	-387.957989004	Eh


alpha-alpha	T2 =	0.5724520371e-01	E2 =	-0.1630599859e+00
alpha-beta	T2 =	0.3345953302e+00	E2 =	-0.9782686324e+00
beta-beta	T2 =	0.5724520371e-01	E2 =	-0.1630599859e+00
	ANorm	0.1203779771e+01
	E2	-0.1304388604e+01
	EUMP2	-0.38926237760791e+03

Energy	Value	Units
HF	-387.957989	Eh
MP2	-389.2623776	Eh
MP3	-389.3370959	Eh
MP4D	-389.3698144	Eh
MP4DQ	-389.3431685	Eh
MP4SDTQ	-389.4053137	Eh
MP4SDQ	-389.3544101	Eh
CCSD	-389.3558836	Eh
CCSD(T)	-389.4067991	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1959	0.2540	0.0373	0.3229

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.9467	-62.8801	-64.3352	0.2208	1.0983	0.0881

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Energies

Energy	Value	Units
SCF Done:	-387.963158059	Eh


alpha-alpha	T2 =	0.5901534721e-01	E2 =	-0.1654669552e+00
alpha-beta	T2 =	0.3400263408e+00	E2 =	-0.9872889427e+00
beta-beta	T2 =	0.5901534721e-01	E2 =	-0.1654669552e+00
	ANorm	0.1207500325e+01
	E2	-0.1318222853e+01
	EUMP2	-0.38928138091264e+03

Energy	Value	Units
HF	-387.9631581	Eh
MP2	-389.2813809	Eh
MP3	-389.3547603	Eh
MP4D	-389.3880064	Eh
MP4DQ	-389.3604893	Eh
MP4SDQ	-389.3725573	Eh
MP4SDTQ	-389.4258413	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1679	0.3195	0.0908	0.3722

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.8000	-63.6276	-65.2847	0.3151	1.1483	0.0493

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Energies

Energy	Value	Units
SCF Done:	-388.002912371	Eh


alpha-alpha	T2 =	0.6584102946e-01	E2 =	-0.1901409034e+00
alpha-beta	T2 =	0.3873716006e+00	E2 =	-0.1220079322e+01
beta-beta	T2 =	0.6584102946e-01	E2 =	-0.1901409034e+00
	ANorm	0.1232498949e+01
	E2	-0.1600361129e+01
	EUMP2	-0.38960327349970e+03

Energy	Value	Units
HF	-388.0029124	Eh
MP2	-389.6032735	Eh
MP3	-389.6866671	Eh
MP4D	-389.723461	Eh
MP4DQ	-389.6824118	Eh
MP4SDQ	-389.6932233	Eh
MP4SDTQ	-389.7650516	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.2141	0.2491	0.0462	0.3317

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-62.5886	-62.5234	-63.8916	0.2611	0.9831	0.0781

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Energies

Energy	Value	Units
SCF Done:	-388.078415454	Eh


alpha-alpha	T2 =	0.7006447640e-01	E2 =	-0.2202148934e+00
alpha-beta	T2 =	0.4131090445e+00	E2 =	-0.1678424412e+01
beta-beta	T2 =	0.7006447640e-01	E2 =	-0.2202148934e+00
	ANorm	0.1246289692e+01
	E2	-0.2118854199e+01
	EUMP2	-0.39019726965339e+03

Energy	Value	Units
HF	-388.0784155	Eh
MP2	-390.1972697	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1828	0.3102	0.1007	0.3739

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.2354	-63.1943	-64.7614	0.3326	1.1206	0.0656

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Energies

Energy	Value	Units
SCF Done:	-388.108456006	Eh

Energy	Value	Units
HF	-388.108456	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1812	0.3087	0.0972	0.3709

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.2621	-63.1877	-64.7211	0.3219	1.1086	0.0541

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Energies

Energy	Value	Units
SCF Done:	-388.114449851	Eh

Energy	Value	Units
HF	-388.1144499	Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X	Y	Z	Total
0.1809	0.3088	0.0963	0.3706

Quadrupole moment

XX	YY	ZZ	XY	XZ	YZ
-63.2567	-63.1781	-64.7047	0.3234	1.1065	0.0566

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