GENERAL INFO

Title: 000141858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73043
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: -466.164269553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5665 0.1577 0.0633 0.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3315 -70.5534 -74.5616 -0.5237 1.8011 0.5372

JOB |

Energies

Energy Value Units
SCF Done: -466.164229044 Eh
Zero-point correction 0.245606 Eh
Thermal correction to Energy 0.255534 Eh
Thermal correction to Enthalpy 0.256478 Eh
Thermal correction to Gibbs Free Energy 0.211315 Eh
Sum of electronic and zero-point Energies -465.918623 Eh
Sum of electronic and thermal Energies -465.908695 Eh
Sum of electronic and thermal Enthalpies -465.907751 Eh
Sum of electronic and thermal Free Energies -465.952915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5673 -0.1505 0.0712 0.5912

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5159 -70.5098 -74.5103 -0.4735 -1.8785 -0.3689

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