GENERAL INFO

Title: 000119039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -727.325703810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9488 -4.5281 0.0417 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4403 -87.0558 -96.9112 -6.6208 0.0687 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -727.325704299 Eh
Zero-point correction 0.214922 Eh
Thermal correction to Energy 0.229300 Eh
Thermal correction to Enthalpy 0.230244 Eh
Thermal correction to Gibbs Free Energy 0.173889 Eh
Sum of electronic and zero-point Energies -727.110782 Eh
Sum of electronic and thermal Energies -727.096404 Eh
Sum of electronic and thermal Enthalpies -727.095460 Eh
Sum of electronic and thermal Free Energies -727.151815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9257 4.5433 -0.0011 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3712 -87.4067 -96.9106 -6.7483 0.0034 0.0051

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