GENERAL INFO

Title: 000154252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97809
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: -704.796290136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4976 5.5961 0.0090 8.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7776 -77.1962 -79.4676 5.1406 0.0556 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -704.796292741 Eh
Zero-point correction 0.124963 Eh
Thermal correction to Energy 0.134739 Eh
Thermal correction to Enthalpy 0.135683 Eh
Thermal correction to Gibbs Free Energy 0.089020 Eh
Sum of electronic and zero-point Energies -704.671330 Eh
Sum of electronic and thermal Energies -704.661554 Eh
Sum of electronic and thermal Enthalpies -704.660610 Eh
Sum of electronic and thermal Free Energies -704.707273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6146 5.4573 -0.0090 8.5752

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8195 -76.7902 -79.4675 -4.5241 0.0558 0.0031

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