GENERAL INFO

Title: 000156377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 1
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: -546.129977189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3042 2.8715 -0.0347 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8892 -92.4304 -83.4587 -12.7343 -0.1500 -0.1519

JOB |

Energies

Energy Value Units
SCF Done: -546.129966023 Eh
Zero-point correction 0.333628 Eh
Thermal correction to Energy 0.350775 Eh
Thermal correction to Enthalpy 0.351719 Eh
Thermal correction to Gibbs Free Energy 0.287267 Eh
Sum of electronic and zero-point Energies -545.796338 Eh
Sum of electronic and thermal Energies -545.779191 Eh
Sum of electronic and thermal Enthalpies -545.778247 Eh
Sum of electronic and thermal Free Energies -545.842699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3274 2.8655 -0.1470 2.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6200 -92.7933 -83.4542 -12.9015 0.3718 0.1316

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