GENERAL INFO

Title: 000095572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60838
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: -621.276311683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1388 0.9983 0.5147 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9759 -92.1029 -87.6956 -8.0004 -1.8543 -2.1039

JOB |

Energies

Energy Value Units
SCF Done: -621.276278719 Eh
Zero-point correction 0.339689 Eh
Thermal correction to Energy 0.357244 Eh
Thermal correction to Enthalpy 0.358188 Eh
Thermal correction to Gibbs Free Energy 0.291122 Eh
Sum of electronic and zero-point Energies -620.936590 Eh
Sum of electronic and thermal Energies -620.919035 Eh
Sum of electronic and thermal Enthalpies -620.918090 Eh
Sum of electronic and thermal Free Energies -620.985157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1403 1.0150 0.4773 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6874 -92.5429 -87.3645 -8.0256 -1.6724 -1.6723

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