GENERAL INFO

Title: 000241094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148148
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: -618.872374743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0579 -0.1175 1.4737 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8630 -86.6369 -86.4175 1.1145 2.0445 0.4777

JOB |

Energies

Energy Value Units
SCF Done: -618.872375862 Eh
Zero-point correction 0.297541 Eh
Thermal correction to Energy 0.311629 Eh
Thermal correction to Enthalpy 0.312573 Eh
Thermal correction to Gibbs Free Energy 0.257377 Eh
Sum of electronic and zero-point Energies -618.574835 Eh
Sum of electronic and thermal Energies -618.560747 Eh
Sum of electronic and thermal Enthalpies -618.559803 Eh
Sum of electronic and thermal Free Energies -618.614999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0527 -0.1437 -1.4787 2.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2647 -86.6649 -86.3947 -1.0703 1.9352 -0.4829

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