GENERAL INFO

Title: 000233903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138405
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: -516.787867445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3525 8.9829 0.0026 9.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0951 -62.3032 -57.2180 -0.7265 -0.0089 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -516.787866665 Eh
Zero-point correction 0.125237 Eh
Thermal correction to Energy 0.135123 Eh
Thermal correction to Enthalpy 0.136067 Eh
Thermal correction to Gibbs Free Energy 0.089510 Eh
Sum of electronic and zero-point Energies -516.662629 Eh
Sum of electronic and thermal Energies -516.652744 Eh
Sum of electronic and thermal Enthalpies -516.651800 Eh
Sum of electronic and thermal Free Energies -516.698357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3715 8.9758 0.0000 9.5881

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0090 -63.5558 -57.2180 0.8588 -0.0087 0.0051

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