GENERAL INFO

Title: 000259086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160497
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: -546.191674340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3446 0.2849 -0.0015 3.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5423 -77.8654 -76.8891 4.8463 0.0058 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -546.191673476 Eh
Zero-point correction 0.081093 Eh
Thermal correction to Energy 0.090630 Eh
Thermal correction to Enthalpy 0.091574 Eh
Thermal correction to Gibbs Free Energy 0.043723 Eh
Sum of electronic and zero-point Energies -546.110580 Eh
Sum of electronic and thermal Energies -546.101043 Eh
Sum of electronic and thermal Enthalpies -546.100099 Eh
Sum of electronic and thermal Free Energies -546.147951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8936 1.7013 0.0015 3.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6573 -84.0622 -76.8910 -6.5668 -0.0068 -0.0021

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