GENERAL INFO

Title: 000265060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6FNO3
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: -878.120574215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9271 2.6920 0.0007 5.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1312 -103.7350 -101.7299 7.7756 -0.0009 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -878.120570877 Eh
Zero-point correction 0.159381 Eh
Thermal correction to Energy 0.172761 Eh
Thermal correction to Enthalpy 0.173706 Eh
Thermal correction to Gibbs Free Energy 0.118455 Eh
Sum of electronic and zero-point Energies -877.961190 Eh
Sum of electronic and thermal Energies -877.947809 Eh
Sum of electronic and thermal Enthalpies -877.946865 Eh
Sum of electronic and thermal Free Energies -878.002116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9478 -2.6539 0.0007 5.6146

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9801 -103.7117 -101.7298 7.6261 0.0011 0.0009

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