GENERAL INFO

Title: 000067987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 4 F 1 N 1 O 4
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: -723.725598984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7863 -4.1477 -0.0011 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5683 -77.2131 -71.8488 -1.3680 0.0017 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -723.725596061 Eh
Zero-point correction 0.104988 Eh
Thermal correction to Energy 0.115907 Eh
Thermal correction to Enthalpy 0.116851 Eh
Thermal correction to Gibbs Free Energy 0.066599 Eh
Sum of electronic and zero-point Energies -723.620608 Eh
Sum of electronic and thermal Energies -723.609689 Eh
Sum of electronic and thermal Enthalpies -723.608745 Eh
Sum of electronic and thermal Free Energies -723.658997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7672 4.1697 -0.0011 6.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5719 -77.1293 -71.8488 -1.4155 -0.0017 0.0034

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