GENERAL INFO

Title: 000003385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 F 1 N 2 O 2
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: -513.460730455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6755 -4.1315 -0.0015 4.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4780 -42.8464 -50.3998 0.3890 -0.0014 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -513.460725916 Eh
Zero-point correction 0.076484 Eh
Thermal correction to Energy 0.083625 Eh
Thermal correction to Enthalpy 0.084569 Eh
Thermal correction to Gibbs Free Energy 0.044663 Eh
Sum of electronic and zero-point Energies -513.384242 Eh
Sum of electronic and thermal Energies -513.377101 Eh
Sum of electronic and thermal Enthalpies -513.376157 Eh
Sum of electronic and thermal Free Energies -513.416063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6129 -4.1563 0.0015 4.4583

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4028 -42.9622 -50.3997 -0.7201 -0.0016 0.0004

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