GENERAL INFO

Title: 000225855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134318
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: -690.468704786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 -2.4141 0.9881 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2580 -90.8712 -94.5138 3.3750 -6.9526 3.5715

JOB |

Energies

Energy Value Units
SCF Done: -690.468654212 Eh
Zero-point correction 0.232616 Eh
Thermal correction to Energy 0.247645 Eh
Thermal correction to Enthalpy 0.248589 Eh
Thermal correction to Gibbs Free Energy 0.186842 Eh
Sum of electronic and zero-point Energies -690.236038 Eh
Sum of electronic and thermal Energies -690.221010 Eh
Sum of electronic and thermal Enthalpies -690.220065 Eh
Sum of electronic and thermal Free Energies -690.281812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9539 -2.4817 -0.6007 2.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7614 -94.6314 -90.0705 4.4652 -3.0899 3.6617

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