GENERAL INFO

Title: 000143460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77922
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: -311.513045578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3752 -0.3489 0.0431 0.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4274 -48.7038 -49.2901 1.8836 1.8305 0.6152

JOB |

Energies

Energy Value Units
SCF Done: -311.513022087 Eh
Zero-point correction 0.169869 Eh
Thermal correction to Energy 0.179829 Eh
Thermal correction to Enthalpy 0.180773 Eh
Thermal correction to Gibbs Free Energy 0.135096 Eh
Sum of electronic and zero-point Energies -311.343153 Eh
Sum of electronic and thermal Energies -311.333193 Eh
Sum of electronic and thermal Enthalpies -311.332249 Eh
Sum of electronic and thermal Free Energies -311.377926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3825 -0.3333 -0.0842 0.5143

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0270 -48.8370 -49.6238 -1.9529 1.7735 -0.3496

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