GENERAL INFO

Title: 000233902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7FN2O
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: -516.781798109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0370 9.1029 0.0558 9.3282

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4873 -58.9868 -57.2289 5.4183 0.0583 -0.0406

JOB |

Energies

Energy Value Units
SCF Done: -516.781793496 Eh
Zero-point correction 0.125926 Eh
Thermal correction to Energy 0.135570 Eh
Thermal correction to Enthalpy 0.136514 Eh
Thermal correction to Gibbs Free Energy 0.089870 Eh
Sum of electronic and zero-point Energies -516.655868 Eh
Sum of electronic and thermal Energies -516.646224 Eh
Sum of electronic and thermal Enthalpies -516.645280 Eh
Sum of electronic and thermal Free Energies -516.691924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5586 -9.1972 0.0014 9.3283

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1082 -60.7281 -57.2284 -6.3684 -0.0049 0.0010

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