GENERAL INFO

Title: 000141105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73615
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: -466.047249713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3685 -72.3685 -73.2910 0.0000 0.0001 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -466.047188218 Eh
Zero-point correction 0.240265 Eh
Thermal correction to Energy 0.251789 Eh
Thermal correction to Enthalpy 0.252733 Eh
Thermal correction to Gibbs Free Energy 0.203190 Eh
Sum of electronic and zero-point Energies -465.806923 Eh
Sum of electronic and thermal Energies -465.795399 Eh
Sum of electronic and thermal Enthalpies -465.794455 Eh
Sum of electronic and thermal Free Energies -465.843998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3699 -72.3699 -73.2912 0.0000 0.0000 0.0002

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