GENERAL INFO

Title: 000078902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 3
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: -692.861338598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0960 3.2245 1.3789 4.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9566 -94.0672 -94.3255 12.2007 -6.3286 0.8906

JOB |

Energies

Energy Value Units
SCF Done: -692.861340392 Eh
Zero-point correction 0.276676 Eh
Thermal correction to Energy 0.293394 Eh
Thermal correction to Enthalpy 0.294339 Eh
Thermal correction to Gibbs Free Energy 0.227714 Eh
Sum of electronic and zero-point Energies -692.584664 Eh
Sum of electronic and thermal Energies -692.567946 Eh
Sum of electronic and thermal Enthalpies -692.567002 Eh
Sum of electronic and thermal Free Energies -692.633626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1416 -2.0068 2.8417 4.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0759 -95.1863 -93.7196 13.8032 -1.1265 -0.3066

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