GENERAL INFO

Title: 000008194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5466
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: -546.133672599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2123 -2.7669 -0.0854 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6588 -86.9895 -81.6416 19.5628 0.6279 -0.2187

JOB |

Energies

Energy Value Units
SCF Done: -546.133678367 Eh
Zero-point correction 0.333769 Eh
Thermal correction to Energy 0.351170 Eh
Thermal correction to Enthalpy 0.352114 Eh
Thermal correction to Gibbs Free Energy 0.286011 Eh
Sum of electronic and zero-point Energies -545.799910 Eh
Sum of electronic and thermal Energies -545.782509 Eh
Sum of electronic and thermal Enthalpies -545.781565 Eh
Sum of electronic and thermal Free Energies -545.847668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2034 -2.7722 0.0042 3.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8133 -87.2032 -81.6332 -19.9510 0.0261 0.0019

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