GENERAL INFO

Title: 000136550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69512
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: -465.005731785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0783 -0.0001 0.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3177 -69.6265 -70.8476 0.0000 -0.0002 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -465.005731801 Eh
Zero-point correction 0.228245 Eh
Thermal correction to Energy 0.234776 Eh
Thermal correction to Enthalpy 0.235721 Eh
Thermal correction to Gibbs Free Energy 0.197412 Eh
Sum of electronic and zero-point Energies -464.777487 Eh
Sum of electronic and thermal Energies -464.770955 Eh
Sum of electronic and thermal Enthalpies -464.770011 Eh
Sum of electronic and thermal Free Energies -464.808320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0783 0.0000 0.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3177 -69.6274 -70.8476 0.0000 -0.0002 0.0003

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