GENERAL INFO

Title: 000154498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97640
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: -704.817995435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6722 -0.5004 -0.0015 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7430 -64.7908 -79.3649 -10.2584 0.0051 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -704.817995866 Eh
Zero-point correction 0.125733 Eh
Thermal correction to Energy 0.135342 Eh
Thermal correction to Enthalpy 0.136286 Eh
Thermal correction to Gibbs Free Energy 0.090279 Eh
Sum of electronic and zero-point Energies -704.692262 Eh
Sum of electronic and thermal Energies -704.682654 Eh
Sum of electronic and thermal Enthalpies -704.681710 Eh
Sum of electronic and thermal Free Energies -704.727717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6734 0.4964 0.0015 1.7455

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5367 -64.8209 -79.3650 10.3979 -0.0050 -0.0013

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