GENERAL INFO

Title: 000259260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7FINO
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: -549.655922977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6989 4.8345 0.0098 5.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6977 -84.3927 -86.4622 -10.5464 -0.0185 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -549.655890172 Eh
Zero-point correction 0.133279 Eh
Thermal correction to Energy 0.144251 Eh
Thermal correction to Enthalpy 0.145195 Eh
Thermal correction to Gibbs Free Energy 0.094136 Eh
Sum of electronic and zero-point Energies -549.522611 Eh
Sum of electronic and thermal Energies -549.511640 Eh
Sum of electronic and thermal Enthalpies -549.510695 Eh
Sum of electronic and thermal Free Energies -549.561754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0601 -5.1238 0.0000 5.1241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4164 -80.7508 -86.4625 -16.9754 -0.0001 0.0000

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