GENERAL INFO

Title: 000286887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185238
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: -690.455654097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6141 -0.3621 -1.2284 1.4203

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4891 -94.7695 -90.5036 14.7282 2.0744 -4.0352

JOB |

Energies

Energy Value Units
SCF Done: -690.455636858 Eh
Zero-point correction 0.235173 Eh
Thermal correction to Energy 0.248973 Eh
Thermal correction to Enthalpy 0.249917 Eh
Thermal correction to Gibbs Free Energy 0.194871 Eh
Sum of electronic and zero-point Energies -690.220464 Eh
Sum of electronic and thermal Energies -690.206664 Eh
Sum of electronic and thermal Enthalpies -690.205720 Eh
Sum of electronic and thermal Free Energies -690.260766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5531 -0.3923 1.2477 1.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0713 -95.3721 -90.2821 -14.3243 0.9510 4.6936

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