GENERAL INFO

Title: 000268774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7FN2O2
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: -591.893754161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9258 -4.1125 0.0000 4.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9745 -55.7219 -62.4529 -7.3775 -0.0010 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -591.893762547 Eh
Zero-point correction 0.129337 Eh
Thermal correction to Energy 0.139955 Eh
Thermal correction to Enthalpy 0.140900 Eh
Thermal correction to Gibbs Free Energy 0.092944 Eh
Sum of electronic and zero-point Energies -591.764425 Eh
Sum of electronic and thermal Energies -591.753807 Eh
Sum of electronic and thermal Enthalpies -591.752863 Eh
Sum of electronic and thermal Free Energies -591.800819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0403 4.0850 0.0000 4.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5857 -56.9759 -62.4527 -7.5372 0.0010 0.0003

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