GENERAL INFO

Title: 000111037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -618.906049500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0016 -0.3505 -0.3788 2.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1388 -81.3613 -83.2357 -5.0918 -0.1665 0.4254

JOB |

Energies

Energy Value Units
SCF Done: -618.905996737 Eh
Zero-point correction 0.293725 Eh
Thermal correction to Energy 0.309047 Eh
Thermal correction to Enthalpy 0.309991 Eh
Thermal correction to Gibbs Free Energy 0.251835 Eh
Sum of electronic and zero-point Energies -618.612272 Eh
Sum of electronic and thermal Energies -618.596950 Eh
Sum of electronic and thermal Enthalpies -618.596006 Eh
Sum of electronic and thermal Free Energies -618.654162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0057 0.4058 -0.2914 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0223 -81.1845 -83.3424 -4.8554 -0.9299 0.0049

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