GENERAL INFO

Title: 000138063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -311.586630217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 0.1927 0.0001 0.3695

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3482 -46.7104 -51.5692 -1.1604 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -311.586627761 Eh
Zero-point correction 0.172876 Eh
Thermal correction to Energy 0.182085 Eh
Thermal correction to Enthalpy 0.183030 Eh
Thermal correction to Gibbs Free Energy 0.139467 Eh
Sum of electronic and zero-point Energies -311.413752 Eh
Sum of electronic and thermal Energies -311.404542 Eh
Sum of electronic and thermal Enthalpies -311.403598 Eh
Sum of electronic and thermal Free Energies -311.447160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3120 0.1978 0.0001 0.3694

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3131 -46.7695 -51.5691 -1.1714 0.0000 0.0000

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