GENERAL INFO

Title: 000082076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52493
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: -349.634411828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.0000 -0.0764 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1119 -50.9296 -56.1749 0.0000 0.1578 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -349.634411507 Eh
Zero-point correction 0.182713 Eh
Thermal correction to Energy 0.190655 Eh
Thermal correction to Enthalpy 0.191599 Eh
Thermal correction to Gibbs Free Energy 0.150225 Eh
Sum of electronic and zero-point Energies -349.451699 Eh
Sum of electronic and thermal Energies -349.443756 Eh
Sum of electronic and thermal Enthalpies -349.442812 Eh
Sum of electronic and thermal Free Energies -349.484186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2138 0.0000 0.0768 0.2272

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1337 -50.9295 -56.1737 0.0001 0.1606 0.0000

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