GENERAL INFO

Title: 000061030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45158
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: -621.306013756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1544 -1.5637 0.0854 1.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3557 -94.6588 -86.5189 9.1376 -0.4866 0.8318

JOB |

Energies

Energy Value Units
SCF Done: -621.306019355 Eh
Zero-point correction 0.338654 Eh
Thermal correction to Energy 0.357290 Eh
Thermal correction to Enthalpy 0.358234 Eh
Thermal correction to Gibbs Free Energy 0.288362 Eh
Sum of electronic and zero-point Energies -620.967365 Eh
Sum of electronic and thermal Energies -620.948729 Eh
Sum of electronic and thermal Enthalpies -620.947785 Eh
Sum of electronic and thermal Free Energies -621.017657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1489 -1.5688 -0.0662 1.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4331 -94.8544 -86.4429 9.2349 0.3917 -0.0238

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