GENERAL INFO

Title: 000199139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118981
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: -692.829518794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7315 -1.5781 -0.0523 1.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6458 -97.5201 -90.7164 10.9536 -2.9286 -2.0469

JOB |

Energies

Energy Value Units
SCF Done: -692.829474494 Eh
Zero-point correction 0.277294 Eh
Thermal correction to Energy 0.292751 Eh
Thermal correction to Enthalpy 0.293696 Eh
Thermal correction to Gibbs Free Energy 0.234336 Eh
Sum of electronic and zero-point Energies -692.552181 Eh
Sum of electronic and thermal Energies -692.536723 Eh
Sum of electronic and thermal Enthalpies -692.535779 Eh
Sum of electronic and thermal Free Energies -692.595139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6919 1.5905 0.1452 1.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8176 -96.6304 -91.2097 -11.3114 1.3049 -0.7955

Report data Creative Commons License
This HTML file Creative Commons License