GENERAL INFO

Title: 000054756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34618
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: -466.234956030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3641 0.7489 0.0054 0.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9601 -69.5399 -75.9518 -0.4459 1.0496 -1.1618

JOB |

Energies

Energy Value Units
SCF Done: -466.234977222 Eh
Zero-point correction 0.246061 Eh
Thermal correction to Energy 0.257018 Eh
Thermal correction to Enthalpy 0.257962 Eh
Thermal correction to Gibbs Free Energy 0.209719 Eh
Sum of electronic and zero-point Energies -465.988916 Eh
Sum of electronic and thermal Energies -465.977959 Eh
Sum of electronic and thermal Enthalpies -465.977015 Eh
Sum of electronic and thermal Free Energies -466.025258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3127 -0.7715 0.0047 0.8324

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9145 -69.7483 -75.9403 -0.3616 -1.1464 1.1126

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