GENERAL INFO

Title: 000035624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 F 2 N 3 O 1
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: -784.171794819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5837 -0.4371 0.0007 4.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9193 -97.2621 -73.7330 2.8960 0.0011 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -784.171794304 Eh
Zero-point correction 0.129016 Eh
Thermal correction to Energy 0.139738 Eh
Thermal correction to Enthalpy 0.140683 Eh
Thermal correction to Gibbs Free Energy 0.091174 Eh
Sum of electronic and zero-point Energies -784.042778 Eh
Sum of electronic and thermal Energies -784.032056 Eh
Sum of electronic and thermal Enthalpies -784.031112 Eh
Sum of electronic and thermal Free Energies -784.080620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5851 0.4213 -0.0009 4.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9880 -97.3119 -73.7330 -2.7319 -0.0003 0.0068

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