GENERAL INFO

Title: 000251299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18O3
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: -692.820460062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9597 1.4582 -3.6102 4.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7870 -90.6511 -90.2459 8.5719 0.9512 -2.7828

JOB |

Energies

Energy Value Units
SCF Done: -692.820488820 Eh
Zero-point correction 0.275743 Eh
Thermal correction to Energy 0.292352 Eh
Thermal correction to Enthalpy 0.293296 Eh
Thermal correction to Gibbs Free Energy 0.231861 Eh
Sum of electronic and zero-point Energies -692.544746 Eh
Sum of electronic and thermal Energies -692.528137 Eh
Sum of electronic and thermal Enthalpies -692.527193 Eh
Sum of electronic and thermal Free Energies -692.588628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0541 -2.1995 -3.1834 4.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2896 -89.8969 -91.3050 8.2838 -2.5202 2.4900

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