GENERAL INFO

Title: 000182485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114081
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: -466.232427221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7641 -0.0729 -0.0802 0.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7200 -68.7020 -76.5612 0.1464 -0.5376 1.9010

JOB |

Energies

Energy Value Units
SCF Done: -466.232440311 Eh
Zero-point correction 0.245368 Eh
Thermal correction to Energy 0.256341 Eh
Thermal correction to Enthalpy 0.257286 Eh
Thermal correction to Gibbs Free Energy 0.209422 Eh
Sum of electronic and zero-point Energies -465.987073 Eh
Sum of electronic and thermal Energies -465.976099 Eh
Sum of electronic and thermal Enthalpies -465.975155 Eh
Sum of electronic and thermal Free Energies -466.023019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7637 -0.0706 -0.0858 0.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9116 -68.8479 -76.4101 0.1792 -0.5471 2.1793

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