GENERAL INFO

Title: 000033970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21520
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: -621.312614564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 0.7531 1.2849 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3347 -84.3586 -94.5180 -0.5973 -1.7143 -2.2887

JOB |

Energies

Energy Value Units
SCF Done: -621.312611265 Eh
Zero-point correction 0.338655 Eh
Thermal correction to Energy 0.357172 Eh
Thermal correction to Enthalpy 0.358116 Eh
Thermal correction to Gibbs Free Energy 0.288308 Eh
Sum of electronic and zero-point Energies -620.973956 Eh
Sum of electronic and thermal Energies -620.955439 Eh
Sum of electronic and thermal Enthalpies -620.954495 Eh
Sum of electronic and thermal Free Energies -621.024304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1040 -0.7129 -1.3079 1.4932

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3354 -84.2321 -94.6832 0.5699 1.7579 -1.9833

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