GENERAL INFO

Title: 000090877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60411
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: -692.856365020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4654 -0.4786 -3.2265 6.3647

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4299 -83.9749 -95.0393 -4.2543 -8.5408 -2.8601

JOB |

Energies

Energy Value Units
SCF Done: -692.856307276 Eh
Zero-point correction 0.275213 Eh
Thermal correction to Energy 0.292058 Eh
Thermal correction to Enthalpy 0.293002 Eh
Thermal correction to Gibbs Free Energy 0.229700 Eh
Sum of electronic and zero-point Energies -692.581094 Eh
Sum of electronic and thermal Energies -692.564249 Eh
Sum of electronic and thermal Enthalpies -692.563305 Eh
Sum of electronic and thermal Free Energies -692.626607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3950 -0.3359 3.3604 6.3648

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8781 -83.7870 -96.0620 4.1056 -9.3785 2.3241

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