GENERAL INFO

Title: 000138807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -387.672129491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4183 0.0000 -0.1137 0.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1183 -58.2864 -61.4794 -0.0002 1.2893 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -387.672133891 Eh
Zero-point correction 0.189779 Eh
Thermal correction to Energy 0.197239 Eh
Thermal correction to Enthalpy 0.198184 Eh
Thermal correction to Gibbs Free Energy 0.158100 Eh
Sum of electronic and zero-point Energies -387.482354 Eh
Sum of electronic and thermal Energies -387.474894 Eh
Sum of electronic and thermal Enthalpies -387.473950 Eh
Sum of electronic and thermal Free Energies -387.514034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4164 0.0000 -0.1204 0.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1212 -58.2863 -61.5196 0.0000 1.1949 0.0000

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