GENERAL INFO

Title: 000112225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88141
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: -621.295265769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1618 -0.0501 -1.5587 1.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5555 -87.1841 -93.8039 -0.8257 -8.4542 -0.5846

JOB |

Energies

Energy Value Units
SCF Done: -621.295221923 Eh
Zero-point correction 0.337757 Eh
Thermal correction to Energy 0.355171 Eh
Thermal correction to Enthalpy 0.356116 Eh
Thermal correction to Gibbs Free Energy 0.291626 Eh
Sum of electronic and zero-point Energies -620.957465 Eh
Sum of electronic and thermal Energies -620.940050 Eh
Sum of electronic and thermal Enthalpies -620.939106 Eh
Sum of electronic and thermal Free Energies -621.003596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1662 0.1080 -1.5526 1.9448

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6997 -87.1027 -93.8225 -0.3373 -8.5602 0.2854

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