GENERAL INFO

Title: 000094566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61691
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: -466.212974902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5193 -0.2074 0.4339 0.7078

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7148 -69.9495 -75.4060 0.5721 -1.6441 -1.2996

JOB |

Energies

Energy Value Units
SCF Done: -466.212996202 Eh
Zero-point correction 0.240006 Eh
Thermal correction to Energy 0.253393 Eh
Thermal correction to Enthalpy 0.254338 Eh
Thermal correction to Gibbs Free Energy 0.200774 Eh
Sum of electronic and zero-point Energies -465.972990 Eh
Sum of electronic and thermal Energies -465.959603 Eh
Sum of electronic and thermal Enthalpies -465.958659 Eh
Sum of electronic and thermal Free Energies -466.012222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4996 0.2866 0.4112 0.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5863 -69.7034 -75.7923 0.7791 1.2335 0.2818

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