GENERAL INFO

Title: 000145517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79275
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: -466.153604185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9185 0.0000 0.0000 0.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9936 -72.6750 -72.3722 -0.0001 -0.0003 -2.6727

JOB |

Energies

Energy Value Units
SCF Done: -466.153528043 Eh
Zero-point correction 0.246848 Eh
Thermal correction to Energy 0.256513 Eh
Thermal correction to Enthalpy 0.257457 Eh
Thermal correction to Gibbs Free Energy 0.212793 Eh
Sum of electronic and zero-point Energies -465.906680 Eh
Sum of electronic and thermal Energies -465.897015 Eh
Sum of electronic and thermal Enthalpies -465.896071 Eh
Sum of electronic and thermal Free Energies -465.940735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9182 0.0000 0.0000 0.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1741 -72.2779 -72.7698 0.0000 0.0001 2.6657

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