GENERAL INFO

Title: 000230102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3FINO2
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: -546.191509810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2229 -2.0923 0.0017 3.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4248 -73.8658 -76.7895 -3.7344 -0.0041 0.0118

JOB |

Energies

Energy Value Units
SCF Done: -546.191501451 Eh
Zero-point correction 0.081282 Eh
Thermal correction to Energy 0.090772 Eh
Thermal correction to Enthalpy 0.091716 Eh
Thermal correction to Gibbs Free Energy 0.044052 Eh
Sum of electronic and zero-point Energies -546.110220 Eh
Sum of electronic and thermal Energies -546.100730 Eh
Sum of electronic and thermal Enthalpies -546.099785 Eh
Sum of electronic and thermal Free Energies -546.147450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4230 -1.7473 0.0010 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3845 -75.0330 -76.7902 -2.2812 -0.0085 0.0125

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