GENERAL INFO

Title: 000020490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14817
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: -469.812963780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 0.0633 0.0045 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2707 -77.2341 -76.5123 0.0376 0.3021 0.3612

JOB |

Energies

Energy Value Units
SCF Done: -469.812913831 Eh
Zero-point correction 0.314092 Eh
Thermal correction to Energy 0.326412 Eh
Thermal correction to Enthalpy 0.327356 Eh
Thermal correction to Gibbs Free Energy 0.274858 Eh
Sum of electronic and zero-point Energies -469.498822 Eh
Sum of electronic and thermal Energies -469.486502 Eh
Sum of electronic and thermal Enthalpies -469.485557 Eh
Sum of electronic and thermal Free Energies -469.538056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0282 0.0633 -0.0028 0.0694

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2660 -77.2189 -76.5354 -0.0505 0.3184 -0.3761

Report data Creative Commons License
This HTML file Creative Commons License