GENERAL INFO

Title: 000227685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142984
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14O3
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: -690.437433261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5385 3.4627 0.1956 3.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1656 -85.4466 -92.0403 5.0663 -0.4548 0.2110

JOB |

Energies

Energy Value Units
SCF Done: -690.437429290 Eh
Zero-point correction 0.230925 Eh
Thermal correction to Energy 0.245675 Eh
Thermal correction to Enthalpy 0.246620 Eh
Thermal correction to Gibbs Free Energy 0.187151 Eh
Sum of electronic and zero-point Energies -690.206504 Eh
Sum of electronic and thermal Energies -690.191754 Eh
Sum of electronic and thermal Enthalpies -690.190810 Eh
Sum of electronic and thermal Free Energies -690.250279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5322 -3.4709 -0.0063 3.7941

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8596 -85.9259 -92.0706 4.8258 -0.0292 0.0622

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