GENERAL INFO

Title: 000085820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14
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: -465.008150772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5013 0.2446 -0.2779 0.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0325 -68.0023 -73.7528 1.2512 0.0881 2.2651

JOB |

Energies

Energy Value Units
SCF Done: -465.008210861 Eh
Zero-point correction 0.223281 Eh
Thermal correction to Energy 0.233405 Eh
Thermal correction to Enthalpy 0.234349 Eh
Thermal correction to Gibbs Free Energy 0.187115 Eh
Sum of electronic and zero-point Energies -464.784930 Eh
Sum of electronic and thermal Energies -464.774806 Eh
Sum of electronic and thermal Enthalpies -464.773862 Eh
Sum of electronic and thermal Free Energies -464.821096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4994 0.2046 -0.3111 0.6229

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1123 -67.4960 -74.2965 1.2725 -0.1145 1.3771

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