GENERAL INFO

Title: 000139947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74075
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: -465.008247180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2514 -0.1415 -0.0761 0.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8425 -70.5948 -69.9116 -2.2610 -0.7089 -3.1512

JOB |

Energies

Energy Value Units
SCF Done: -465.008225988 Eh
Zero-point correction 0.222282 Eh
Thermal correction to Energy 0.232942 Eh
Thermal correction to Enthalpy 0.233886 Eh
Thermal correction to Gibbs Free Energy 0.184264 Eh
Sum of electronic and zero-point Energies -464.785944 Eh
Sum of electronic and thermal Energies -464.775284 Eh
Sum of electronic and thermal Enthalpies -464.774340 Eh
Sum of electronic and thermal Free Energies -464.823962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2456 -0.0327 0.1661 0.2982

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6756 -67.3046 -73.4241 0.8053 -2.2326 -0.6899

Report data Creative Commons License
This HTML file Creative Commons License