GENERAL INFO

Title: 000041840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27151
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: -466.229217822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6255 0.2764 0.0603 0.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3823 -68.6573 -76.2263 0.1073 0.7647 0.1355

JOB |

Energies

Energy Value Units
SCF Done: -466.229215843 Eh
Zero-point correction 0.244361 Eh
Thermal correction to Energy 0.255659 Eh
Thermal correction to Enthalpy 0.256604 Eh
Thermal correction to Gibbs Free Energy 0.208065 Eh
Sum of electronic and zero-point Energies -465.984855 Eh
Sum of electronic and thermal Energies -465.973556 Eh
Sum of electronic and thermal Enthalpies -465.972612 Eh
Sum of electronic and thermal Free Energies -466.021151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6224 0.2823 -0.0645 0.6865

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.5693 -68.6611 -76.2305 -0.1656 0.7490 -0.1694

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