GENERAL INFO

Title: 000143683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77771
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: -311.514782101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1876 -0.2697 0.1051 0.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2804 -48.2251 -49.8169 -0.5091 -0.3055 -0.8422

JOB |

Energies

Energy Value Units
SCF Done: -311.514776892 Eh
Zero-point correction 0.171769 Eh
Thermal correction to Energy 0.181506 Eh
Thermal correction to Enthalpy 0.182450 Eh
Thermal correction to Gibbs Free Energy 0.136639 Eh
Sum of electronic and zero-point Energies -311.343007 Eh
Sum of electronic and thermal Energies -311.333271 Eh
Sum of electronic and thermal Enthalpies -311.332327 Eh
Sum of electronic and thermal Free Energies -311.378137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2011 0.0043 -0.2802 0.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2230 -50.2276 -47.9188 -0.0021 0.1979 0.0029

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