GENERAL INFO

Title: 000111847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2
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: -621.311891589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4481 1.4989 -0.0526 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7572 -95.6863 -88.0846 6.6594 -0.2196 0.2984

JOB |

Energies

Energy Value Units
SCF Done: -621.311906098 Eh
Zero-point correction 0.337864 Eh
Thermal correction to Energy 0.356109 Eh
Thermal correction to Enthalpy 0.357053 Eh
Thermal correction to Gibbs Free Energy 0.288782 Eh
Sum of electronic and zero-point Energies -620.974042 Eh
Sum of electronic and thermal Energies -620.955797 Eh
Sum of electronic and thermal Enthalpies -620.954853 Eh
Sum of electronic and thermal Free Energies -621.023124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4365 -1.5032 0.0016 1.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7307 -95.8093 -88.0733 6.7296 -0.0189 0.0018

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