GENERAL INFO

Title: 000248054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5FN2O4
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: -741.061036334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3805 -3.1316 -0.0001 5.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9677 -93.6461 -71.3121 -5.8358 0.0009 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -741.061041278 Eh
Zero-point correction 0.117141 Eh
Thermal correction to Energy 0.129067 Eh
Thermal correction to Enthalpy 0.130012 Eh
Thermal correction to Gibbs Free Energy 0.078274 Eh
Sum of electronic and zero-point Energies -740.943900 Eh
Sum of electronic and thermal Energies -740.931974 Eh
Sum of electronic and thermal Enthalpies -740.931030 Eh
Sum of electronic and thermal Free Energies -740.982767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5232 2.9218 -0.0001 5.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1156 -94.0872 -71.3121 -4.2432 -0.0008 0.0001

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