GENERAL INFO

Title: 000297744
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16
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: -466.221876806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5032 0.0918 0.0652 0.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6607 -70.5147 -73.2287 1.7002 -3.0486 3.5433

JOB |

Energies

Energy Value Units
SCF Done: -466.221859827 Eh
Zero-point correction 0.245713 Eh
Thermal correction to Energy 0.256852 Eh
Thermal correction to Enthalpy 0.257796 Eh
Thermal correction to Gibbs Free Energy 0.205548 Eh
Sum of electronic and zero-point Energies -465.976147 Eh
Sum of electronic and thermal Energies -465.965008 Eh
Sum of electronic and thermal Enthalpies -465.964063 Eh
Sum of electronic and thermal Free Energies -466.016312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 -0.0743 -0.0645 0.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7377 -70.8387 -72.9738 -1.8375 2.9017 3.6972

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