GENERAL INFO

Title: 000267135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165370
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: -690.494799824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8539 -2.5531 -0.3623 4.6371

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4009 -84.4747 -89.5138 -3.1302 -0.6448 0.1290

JOB |

Energies

Energy Value Units
SCF Done: -690.494741326 Eh
Zero-point correction 0.232828 Eh
Thermal correction to Energy 0.247144 Eh
Thermal correction to Enthalpy 0.248088 Eh
Thermal correction to Gibbs Free Energy 0.192188 Eh
Sum of electronic and zero-point Energies -690.261914 Eh
Sum of electronic and thermal Energies -690.247597 Eh
Sum of electronic and thermal Enthalpies -690.246653 Eh
Sum of electronic and thermal Free Energies -690.302553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8525 2.5811 -0.0441 4.6374

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0679 -84.8299 -89.2205 -3.3791 0.8504 -0.9505

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