GENERAL INFO

Title: 000140552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22
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: -469.743173229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2777 -0.3888 0.0515 0.4805

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2171 -77.5626 -78.1229 2.2601 0.0287 0.2371

JOB |

Energies

Energy Value Units
SCF Done: -469.743134711 Eh
Zero-point correction 0.306359 Eh
Thermal correction to Energy 0.321540 Eh
Thermal correction to Enthalpy 0.322484 Eh
Thermal correction to Gibbs Free Energy 0.263275 Eh
Sum of electronic and zero-point Energies -469.436776 Eh
Sum of electronic and thermal Energies -469.421595 Eh
Sum of electronic and thermal Enthalpies -469.420650 Eh
Sum of electronic and thermal Free Energies -469.479860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2739 -0.3936 -0.0278 0.4803

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2679 -77.6115 -78.0914 -2.2882 0.1205 -0.2537

Report data Creative Commons License
This HTML file Creative Commons License