GENERAL INFO

Title: 000073769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 4 N 2 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: -852.333496970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1131 3.4977 -0.0354 5.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1545 -88.0411 -78.0516 -12.4643 0.1260 -0.0145

JOB |

Energies

Energy Value Units
SCF Done: -852.333504919 Eh
Zero-point correction 0.109049 Eh
Thermal correction to Energy 0.120867 Eh
Thermal correction to Enthalpy 0.121812 Eh
Thermal correction to Gibbs Free Energy 0.071648 Eh
Sum of electronic and zero-point Energies -852.224456 Eh
Sum of electronic and thermal Energies -852.212637 Eh
Sum of electronic and thermal Enthalpies -852.211693 Eh
Sum of electronic and thermal Free Energies -852.261857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0276 3.5958 -0.0356 5.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7688 -88.8599 -78.0516 -12.0209 0.1349 -0.0135

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