GENERAL INFO

Title: 000011396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7248
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: -463.853529611 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2292 0.0002 0.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7406 -63.4686 -76.6597 0.0001 -0.1566 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -463.853530087 Eh
Zero-point correction 0.199198 Eh
Thermal correction to Energy 0.209738 Eh
Thermal correction to Enthalpy 0.210682 Eh
Thermal correction to Gibbs Free Energy 0.163172 Eh
Sum of electronic and zero-point Energies -463.654332 Eh
Sum of electronic and thermal Energies -463.643792 Eh
Sum of electronic and thermal Enthalpies -463.642848 Eh
Sum of electronic and thermal Free Energies -463.690358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.2292 0.0002 0.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7391 -63.4922 -76.6611 0.0000 -0.0010 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License