GENERAL INFO

Title: 000144151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -387.640155449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7995 0.0000 0.0000 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4968 -56.4710 -62.6702 0.0000 -0.0001 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -387.640155447 Eh
Zero-point correction 0.189936 Eh
Thermal correction to Energy 0.197410 Eh
Thermal correction to Enthalpy 0.198354 Eh
Thermal correction to Gibbs Free Energy 0.158311 Eh
Sum of electronic and zero-point Energies -387.450219 Eh
Sum of electronic and thermal Energies -387.442746 Eh
Sum of electronic and thermal Enthalpies -387.441802 Eh
Sum of electronic and thermal Free Energies -387.481845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7995 0.0000 0.0000 0.7995

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5948 -56.4710 -62.6702 0.0000 0.0002 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License