GENERAL INFO

Title: 000140964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73726
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: -469.764965919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3338 -0.5054 0.0037 0.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5474 -77.1336 -79.6561 0.7394 0.0585 1.4264

JOB |

Energies

Energy Value Units
SCF Done: -469.764979433 Eh
Zero-point correction 0.304588 Eh
Thermal correction to Energy 0.320234 Eh
Thermal correction to Enthalpy 0.321178 Eh
Thermal correction to Gibbs Free Energy 0.262932 Eh
Sum of electronic and zero-point Energies -469.460391 Eh
Sum of electronic and thermal Energies -469.444746 Eh
Sum of electronic and thermal Enthalpies -469.443802 Eh
Sum of electronic and thermal Free Energies -469.502047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3317 -0.5046 0.0445 0.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5508 -76.9579 -79.8815 0.7596 -0.0559 1.1937

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