GENERAL INFO

Title: 000241595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H20O2
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: -618.906013098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1103 1.1735 0.9151 1.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4727 -85.5775 -87.5845 1.7862 1.9807 -5.2600

JOB |

Energies

Energy Value Units
SCF Done: -618.905938699 Eh
Zero-point correction 0.296779 Eh
Thermal correction to Energy 0.312231 Eh
Thermal correction to Enthalpy 0.313176 Eh
Thermal correction to Gibbs Free Energy 0.252761 Eh
Sum of electronic and zero-point Energies -618.609160 Eh
Sum of electronic and thermal Energies -618.593707 Eh
Sum of electronic and thermal Enthalpies -618.592763 Eh
Sum of electronic and thermal Free Energies -618.653178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2291 -1.1386 0.9376 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8826 -85.0359 -87.6938 1.9916 -2.6072 4.9385

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