GENERAL INFO

Title: 000140268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72851
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: -311.519996590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 -0.2726 -0.0009 0.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3303 -47.9511 -50.8602 -3.1418 -0.9943 -1.3636

JOB |

Energies

Energy Value Units
SCF Done: -311.519987004 Eh
Zero-point correction 0.171928 Eh
Thermal correction to Energy 0.181287 Eh
Thermal correction to Enthalpy 0.182231 Eh
Thermal correction to Gibbs Free Energy 0.136789 Eh
Sum of electronic and zero-point Energies -311.348059 Eh
Sum of electronic and thermal Energies -311.338700 Eh
Sum of electronic and thermal Enthalpies -311.337756 Eh
Sum of electronic and thermal Free Energies -311.383198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7730 0.2675 0.0113 0.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5607 -47.8967 -50.9027 3.1250 1.0708 -1.2934

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