GENERAL INFO

Title: 000067769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -590.674120407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9271 -5.5345 -0.0021 5.8604

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5373 -54.4078 -64.0248 -3.0145 -0.0093 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -590.674124796 Eh
Zero-point correction 0.108551 Eh
Thermal correction to Energy 0.117537 Eh
Thermal correction to Enthalpy 0.118481 Eh
Thermal correction to Gibbs Free Energy 0.074308 Eh
Sum of electronic and zero-point Energies -590.565574 Eh
Sum of electronic and thermal Energies -590.556588 Eh
Sum of electronic and thermal Enthalpies -590.555644 Eh
Sum of electronic and thermal Free Energies -590.599817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7025 5.6078 0.0021 5.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1574 -54.5818 -64.0248 3.5430 0.0092 0.0045

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