GENERAL INFO

Title: 000008078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12
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: -235.503551953 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
-39.6542 -39.6501 -38.7890 -0.0017 -0.0012 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -235.503539127 Eh
Zero-point correction 0.167081 Eh
Thermal correction to Energy 0.172958 Eh
Thermal correction to Enthalpy 0.173903 Eh
Thermal correction to Gibbs Free Energy 0.138147 Eh
Sum of electronic and zero-point Energies -235.336458 Eh
Sum of electronic and thermal Energies -235.330581 Eh
Sum of electronic and thermal Enthalpies -235.329637 Eh
Sum of electronic and thermal Free Energies -235.365392 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
-39.6496 -39.6547 -38.7891 0.0000 -0.0002 -0.0009

Report data Creative Commons License
This HTML file Creative Commons License