GENERAL INFO

Title: 000143379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77990
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: -463.794482906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7810 0.1550 -0.0902 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9656 -61.8873 -76.9400 1.2045 -0.0566 0.0866

JOB |

Energies

Energy Value Units
SCF Done: -463.794494562 Eh
Zero-point correction 0.198526 Eh
Thermal correction to Energy 0.208162 Eh
Thermal correction to Enthalpy 0.209106 Eh
Thermal correction to Gibbs Free Energy 0.163948 Eh
Sum of electronic and zero-point Energies -463.595969 Eh
Sum of electronic and thermal Energies -463.586332 Eh
Sum of electronic and thermal Enthalpies -463.585388 Eh
Sum of electronic and thermal Free Energies -463.630546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7855 -0.1005 0.0778 1.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2302 -61.9721 -76.9390 -1.1647 -0.0333 -0.1546

Report data Creative Commons License
This HTML file Creative Commons License