GENERAL INFO

Title: 000136707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69378
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: -311.537563810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4136 -0.4277 0.0884 0.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0159 -53.0813 -45.5514 -0.0720 0.2195 -1.7611

JOB |

Energies

Energy Value Units
SCF Done: -311.537563807 Eh
Zero-point correction 0.171358 Eh
Thermal correction to Energy 0.181161 Eh
Thermal correction to Enthalpy 0.182105 Eh
Thermal correction to Gibbs Free Energy 0.136123 Eh
Sum of electronic and zero-point Energies -311.366206 Eh
Sum of electronic and thermal Energies -311.356403 Eh
Sum of electronic and thermal Enthalpies -311.355459 Eh
Sum of electronic and thermal Free Energies -311.401441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 0.4219 0.0703 0.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0418 -52.9476 -45.7107 0.0085 -0.2691 2.0724

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