GENERAL INFO

Title: 000102895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83983
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: -621.312394401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2755 -0.6673 -1.3280 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1207 -83.8487 -94.5215 1.3410 4.8680 -1.2605

JOB |

Energies

Energy Value Units
SCF Done: -621.312404557 Eh
Zero-point correction 0.338755 Eh
Thermal correction to Energy 0.357178 Eh
Thermal correction to Enthalpy 0.358123 Eh
Thermal correction to Gibbs Free Energy 0.289018 Eh
Sum of electronic and zero-point Energies -620.973650 Eh
Sum of electronic and thermal Energies -620.955226 Eh
Sum of electronic and thermal Enthalpies -620.954282 Eh
Sum of electronic and thermal Free Energies -621.023387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2785 -0.6087 -1.3552 1.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1557 -83.7352 -94.6131 1.1258 4.9804 -0.7629

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