GENERAL INFO

Title: 000236407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22
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: -469.812655372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0559 0.0146 0.0859 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3347 -77.5576 -76.5216 -0.0660 -0.0188 -0.5033

JOB |

Energies

Energy Value Units
SCF Done: -469.812676688 Eh
Zero-point correction 0.313448 Eh
Thermal correction to Energy 0.325830 Eh
Thermal correction to Enthalpy 0.326774 Eh
Thermal correction to Gibbs Free Energy 0.275974 Eh
Sum of electronic and zero-point Energies -469.499228 Eh
Sum of electronic and thermal Energies -469.486847 Eh
Sum of electronic and thermal Enthalpies -469.485903 Eh
Sum of electronic and thermal Free Energies -469.536702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0550 -0.0181 0.0859 0.1035

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3325 -77.5877 -76.4878 -0.0620 0.0126 0.4698

Report data Creative Commons License
This HTML file Creative Commons License