GENERAL INFO

Title: 000154239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -704.808601410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9737 1.8740 0.0032 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1723 -75.2273 -79.4308 -12.8880 0.0073 -0.0183

JOB |

Energies

Energy Value Units
SCF Done: -704.808601653 Eh
Zero-point correction 0.125470 Eh
Thermal correction to Energy 0.135106 Eh
Thermal correction to Enthalpy 0.136050 Eh
Thermal correction to Gibbs Free Energy 0.089915 Eh
Sum of electronic and zero-point Energies -704.683131 Eh
Sum of electronic and thermal Energies -704.673496 Eh
Sum of electronic and thermal Enthalpies -704.672552 Eh
Sum of electronic and thermal Free Energies -704.718687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9780 1.8649 -0.0032 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4277 -75.0451 -79.4308 12.5409 0.0076 0.0182

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