GENERAL INFO

Title: 000011317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -463.849571348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6985 -0.4671 0.0000 0.8403

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1206 -63.0231 -76.6985 0.6508 -0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -463.849550926 Eh
Zero-point correction 0.199930 Eh
Thermal correction to Energy 0.210095 Eh
Thermal correction to Enthalpy 0.211039 Eh
Thermal correction to Gibbs Free Energy 0.164901 Eh
Sum of electronic and zero-point Energies -463.649620 Eh
Sum of electronic and thermal Energies -463.639456 Eh
Sum of electronic and thermal Enthalpies -463.638511 Eh
Sum of electronic and thermal Free Energies -463.684650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7126 0.4451 0.0000 0.8402

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2150 -63.1091 -76.6980 0.5431 0.0007 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License