GENERAL INFO

Title: 000096089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 F 1 N 1 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: -535.456117524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0295 5.2085 -0.0001 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1966 -60.0362 -56.6134 -1.2222 -0.0007 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -535.456135236 Eh
Zero-point correction 0.092032 Eh
Thermal correction to Energy 0.100146 Eh
Thermal correction to Enthalpy 0.101090 Eh
Thermal correction to Gibbs Free Energy 0.058147 Eh
Sum of electronic and zero-point Energies -535.364103 Eh
Sum of electronic and thermal Energies -535.355989 Eh
Sum of electronic and thermal Enthalpies -535.355045 Eh
Sum of electronic and thermal Free Energies -535.397988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 -5.2465 0.0001 5.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9879 -60.0847 -56.6136 0.3156 0.0008 -0.0011

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