GENERAL INFO

Title: 000219620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7FN2O3
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: -705.049644292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0031 -3.9237 -2.0242 5.3396

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4050 -67.4750 -75.0640 14.5124 -2.3997 -1.7404

JOB |

Energies

Energy Value Units
SCF Done: -705.049640168 Eh
Zero-point correction 0.139454 Eh
Thermal correction to Energy 0.151469 Eh
Thermal correction to Enthalpy 0.152414 Eh
Thermal correction to Gibbs Free Energy 0.100845 Eh
Sum of electronic and zero-point Energies -704.910186 Eh
Sum of electronic and thermal Energies -704.898171 Eh
Sum of electronic and thermal Enthalpies -704.897227 Eh
Sum of electronic and thermal Free Energies -704.948795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8590 4.2783 1.4269 5.3399

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6514 -69.2272 -75.5180 -14.8749 4.1717 -1.0505

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