GENERAL INFO

Title: 000007668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -349.666015814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4872 0.0000 -0.0587 0.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3696 -50.2807 -58.7859 0.0004 1.8834 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -349.666017680 Eh
Zero-point correction 0.182052 Eh
Thermal correction to Energy 0.190925 Eh
Thermal correction to Enthalpy 0.191869 Eh
Thermal correction to Gibbs Free Energy 0.147463 Eh
Sum of electronic and zero-point Energies -349.483966 Eh
Sum of electronic and thermal Energies -349.475093 Eh
Sum of electronic and thermal Enthalpies -349.474149 Eh
Sum of electronic and thermal Free Energies -349.518555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4869 0.0001 -0.0611 0.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5160 -50.2807 -58.8053 0.0001 1.8612 0.0002

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