GENERAL INFO

Title: 000149331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 F 1 N 3 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: -953.003377610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8238 2.6227 1.5392 4.8855

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2934 -124.3828 -106.7790 10.6150 -7.3046 -4.7472

JOB |

Energies

Energy Value Units
SCF Done: -953.003374245 Eh
Zero-point correction 0.230000 Eh
Thermal correction to Energy 0.247158 Eh
Thermal correction to Enthalpy 0.248102 Eh
Thermal correction to Gibbs Free Energy 0.183537 Eh
Sum of electronic and zero-point Energies -952.773375 Eh
Sum of electronic and thermal Energies -952.756217 Eh
Sum of electronic and thermal Enthalpies -952.755272 Eh
Sum of electronic and thermal Free Energies -952.819837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6975 -2.7161 -1.6800 4.8858

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1619 -120.1926 -107.9057 -10.6094 2.8765 -8.2182

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