GENERAL INFO

Title: 000136596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69472
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: -349.620556127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8849 -0.1458 -0.0003 0.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4031 -51.8012 -57.4197 0.5236 0.0019 0.0221

JOB |

Energies

Energy Value Units
SCF Done: -349.620547066 Eh
Zero-point correction 0.182383 Eh
Thermal correction to Energy 0.190332 Eh
Thermal correction to Enthalpy 0.191276 Eh
Thermal correction to Gibbs Free Energy 0.149767 Eh
Sum of electronic and zero-point Energies -349.438164 Eh
Sum of electronic and thermal Energies -349.430215 Eh
Sum of electronic and thermal Enthalpies -349.429271 Eh
Sum of electronic and thermal Free Energies -349.470780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8834 -0.1548 0.0001 0.8968

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5834 -51.7909 -57.4198 -0.5013 0.0010 -0.0111

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