GENERAL INFO

Title: 000005465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -691.671126293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8627 -2.0463 1.7293 2.8146

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8615 -86.3691 -97.2297 3.4399 6.9762 0.0734

JOB |

Energies

Energy Value Units
SCF Done: -691.671095018 Eh
Zero-point correction 0.251842 Eh
Thermal correction to Energy 0.267755 Eh
Thermal correction to Enthalpy 0.268699 Eh
Thermal correction to Gibbs Free Energy 0.208492 Eh
Sum of electronic and zero-point Energies -691.419253 Eh
Sum of electronic and thermal Energies -691.403340 Eh
Sum of electronic and thermal Enthalpies -691.402396 Eh
Sum of electronic and thermal Free Energies -691.462603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9650 -2.1034 -1.6020 2.8147

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6079 -86.7977 -97.0097 -2.4426 7.1847 -0.3531

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