GENERAL INFO

Title: 000017027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12004
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: -311.527654038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -0.4969 0.0000 0.4969

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2349 -50.8106 -46.0470 0.0020 -1.3139 0.0041

JOB |

Energies

Energy Value Units
SCF Done: -311.527627122 Eh
Zero-point correction 0.173225 Eh
Thermal correction to Energy 0.182002 Eh
Thermal correction to Enthalpy 0.182946 Eh
Thermal correction to Gibbs Free Energy 0.139268 Eh
Sum of electronic and zero-point Energies -311.354402 Eh
Sum of electronic and thermal Energies -311.345625 Eh
Sum of electronic and thermal Enthalpies -311.344681 Eh
Sum of electronic and thermal Free Energies -311.388360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.4968 0.0000 0.4968

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3449 -50.8132 -45.9369 -0.0004 1.0164 -0.0016

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