GENERAL INFO

Title: 000144592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77089
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: -466.169015843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.6346 0.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6877 -72.0600 -74.5391 0.0000 -0.0002 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -466.169015834 Eh
Zero-point correction 0.249072 Eh
Thermal correction to Energy 0.257750 Eh
Thermal correction to Enthalpy 0.258695 Eh
Thermal correction to Gibbs Free Energy 0.215883 Eh
Sum of electronic and zero-point Energies -465.919944 Eh
Sum of electronic and thermal Energies -465.911265 Eh
Sum of electronic and thermal Enthalpies -465.910321 Eh
Sum of electronic and thermal Free Energies -465.953133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6346 0.0000 0.6346

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6877 -74.5829 -72.0600 0.0000 0.0000 -0.0001

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