GENERAL INFO

Title: 000246375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3F2NO4
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: -822.874061478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4838 -1.9653 0.0004 3.9999

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9443 -80.8752 -75.3975 12.7833 0.0068 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -822.874063883 Eh
Zero-point correction 0.096181 Eh
Thermal correction to Energy 0.107238 Eh
Thermal correction to Enthalpy 0.108183 Eh
Thermal correction to Gibbs Free Energy 0.057976 Eh
Sum of electronic and zero-point Energies -822.777883 Eh
Sum of electronic and thermal Energies -822.766826 Eh
Sum of electronic and thermal Enthalpies -822.765881 Eh
Sum of electronic and thermal Free Energies -822.816088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5247 -1.8911 -0.0004 4.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4741 -81.4654 -75.3974 -12.9448 0.0068 -0.0008

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