GENERAL INFO

Title: 000136321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -465.042590420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0001 -0.0976 0.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4873 -67.7921 -73.3854 -0.0001 0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -465.042590425 Eh
Zero-point correction 0.224526 Eh
Thermal correction to Energy 0.234151 Eh
Thermal correction to Enthalpy 0.235095 Eh
Thermal correction to Gibbs Free Energy 0.189879 Eh
Sum of electronic and zero-point Energies -464.818064 Eh
Sum of electronic and thermal Energies -464.808440 Eh
Sum of electronic and thermal Enthalpies -464.807495 Eh
Sum of electronic and thermal Free Energies -464.852712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0001 -0.0976 0.0976

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4873 -67.7921 -73.3843 -0.0001 -0.0001 0.0004

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