GENERAL INFO

Title: 000266898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24O
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: -546.133340255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3535 1.2030 1.5048 1.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0266 -87.1083 -83.1274 1.4796 0.8437 -5.8376

JOB |

Energies

Energy Value Units
SCF Done: -546.133346266 Eh
Zero-point correction 0.338699 Eh
Thermal correction to Energy 0.353711 Eh
Thermal correction to Enthalpy 0.354655 Eh
Thermal correction to Gibbs Free Energy 0.296868 Eh
Sum of electronic and zero-point Energies -545.794648 Eh
Sum of electronic and thermal Energies -545.779636 Eh
Sum of electronic and thermal Enthalpies -545.778691 Eh
Sum of electronic and thermal Free Energies -545.836478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3742 -1.1911 1.5093 1.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9504 -87.1047 -83.2318 1.4538 -0.8509 5.9037

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