GENERAL INFO

Title: 000102507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81988
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: -621.243503662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0507 0.2077 0.0435 0.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7097 -83.6695 -93.7929 -0.7941 1.7396 1.0312

JOB |

Energies

Energy Value Units
SCF Done: -621.243463798 Eh
Zero-point correction 0.336747 Eh
Thermal correction to Energy 0.355572 Eh
Thermal correction to Enthalpy 0.356517 Eh
Thermal correction to Gibbs Free Energy 0.287786 Eh
Sum of electronic and zero-point Energies -620.906717 Eh
Sum of electronic and thermal Energies -620.887891 Eh
Sum of electronic and thermal Enthalpies -620.886947 Eh
Sum of electronic and thermal Free Energies -620.955678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 0.2085 0.0364 0.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7105 -83.6074 -93.8726 -0.7771 1.6835 0.6858

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