GENERAL INFO

Title: 000075942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47696
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: -621.311808626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4903 1.4291 -0.4189 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9351 -95.3974 -87.8095 6.8957 -1.2229 1.4551

JOB |

Energies

Energy Value Units
SCF Done: -621.311841376 Eh
Zero-point correction 0.338402 Eh
Thermal correction to Energy 0.355824 Eh
Thermal correction to Enthalpy 0.356768 Eh
Thermal correction to Gibbs Free Energy 0.290830 Eh
Sum of electronic and zero-point Energies -620.973439 Eh
Sum of electronic and thermal Energies -620.956017 Eh
Sum of electronic and thermal Enthalpies -620.955073 Eh
Sum of electronic and thermal Free Energies -621.021012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -1.3993 -0.5103 1.5679

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0334 -95.1516 -88.0678 6.9328 1.7036 -2.0031

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