GENERAL INFO

Title: 000095613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60797
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: -621.292702238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7535 -0.9288 -1.4016 2.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0487 -90.4977 -88.0605 2.2118 1.1028 -0.7646

JOB |

Energies

Energy Value Units
SCF Done: -621.292695437 Eh
Zero-point correction 0.339189 Eh
Thermal correction to Energy 0.356359 Eh
Thermal correction to Enthalpy 0.357304 Eh
Thermal correction to Gibbs Free Energy 0.294352 Eh
Sum of electronic and zero-point Energies -620.953507 Eh
Sum of electronic and thermal Energies -620.936336 Eh
Sum of electronic and thermal Enthalpies -620.935392 Eh
Sum of electronic and thermal Free Energies -620.998343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7598 0.9143 1.4031 2.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8995 -90.5645 -88.0509 -2.1357 -1.1542 -0.7957

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