GENERAL INFO

Title: 000015164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12652
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: -469.779358852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3180 -0.2025 -0.0112 0.3771

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8048 -76.2622 -77.4989 1.8125 0.8976 -0.7938

JOB |

Energies

Energy Value Units
SCF Done: -469.779295729 Eh
Zero-point correction 0.312522 Eh
Thermal correction to Energy 0.325354 Eh
Thermal correction to Enthalpy 0.326299 Eh
Thermal correction to Gibbs Free Energy 0.273874 Eh
Sum of electronic and zero-point Energies -469.466774 Eh
Sum of electronic and thermal Energies -469.453941 Eh
Sum of electronic and thermal Enthalpies -469.452997 Eh
Sum of electronic and thermal Free Energies -469.505422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2939 0.2364 -0.0130 0.3774

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4171 -76.6797 -77.5105 1.8421 -0.8066 0.8905

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