GENERAL INFO

Title: 000138841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71758
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: -349.597177089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4536 0.0000 0.0703 0.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6846 -53.3712 -55.0248 0.0001 0.7863 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -349.597146087 Eh
Zero-point correction 0.184012 Eh
Thermal correction to Energy 0.190714 Eh
Thermal correction to Enthalpy 0.191658 Eh
Thermal correction to Gibbs Free Energy 0.153455 Eh
Sum of electronic and zero-point Energies -349.413134 Eh
Sum of electronic and thermal Energies -349.406432 Eh
Sum of electronic and thermal Enthalpies -349.405488 Eh
Sum of electronic and thermal Free Energies -349.443691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 0.0000 0.0837 0.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7011 -53.3713 -55.0704 0.0001 0.7814 -0.0002

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