GENERAL INFO

Title: 000009937
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 1 O 3
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: -610.504873213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5757 -1.6548 0.0000 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2397 -50.1218 -62.2639 -1.0600 0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -610.504869397 Eh
Zero-point correction 0.094842 Eh
Thermal correction to Energy 0.103108 Eh
Thermal correction to Enthalpy 0.104053 Eh
Thermal correction to Gibbs Free Energy 0.061440 Eh
Sum of electronic and zero-point Energies -610.410028 Eh
Sum of electronic and thermal Energies -610.401761 Eh
Sum of electronic and thermal Enthalpies -610.400817 Eh
Sum of electronic and thermal Free Energies -610.443429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5956 1.5986 0.0000 4.8657

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1937 -50.2255 -62.2639 -1.3389 -0.0003 0.0013

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