GENERAL INFO

Title: 000036111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16
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: -466.233480172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8313 -0.2855 -0.0269 0.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1815 -68.7892 -76.2470 0.0113 -0.3477 1.1456

JOB |

Energies

Energy Value Units
SCF Done: -466.233444769 Eh
Zero-point correction 0.245610 Eh
Thermal correction to Energy 0.256579 Eh
Thermal correction to Enthalpy 0.257524 Eh
Thermal correction to Gibbs Free Energy 0.209063 Eh
Sum of electronic and zero-point Energies -465.987835 Eh
Sum of electronic and thermal Energies -465.976865 Eh
Sum of electronic and thermal Enthalpies -465.975921 Eh
Sum of electronic and thermal Free Energies -466.024382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8228 0.3101 -0.0221 0.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4458 -68.7874 -76.2468 -0.0756 0.4181 -1.1220

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