GENERAL INFO

Title: 000137219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 F 5 N 1
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: -861.442731339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9015 0.0044 -0.0002 4.9015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5622 -89.2039 -75.1071 -0.0112 0.0035 0.1669

JOB |

Energies

Energy Value Units
SCF Done: -861.442761116 Eh
Zero-point correction 0.128331 Eh
Thermal correction to Energy 0.142196 Eh
Thermal correction to Enthalpy 0.143140 Eh
Thermal correction to Gibbs Free Energy 0.088071 Eh
Sum of electronic and zero-point Energies -861.314430 Eh
Sum of electronic and thermal Energies -861.300565 Eh
Sum of electronic and thermal Enthalpies -861.299621 Eh
Sum of electronic and thermal Free Energies -861.354690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9014 0.0006 0.0004 4.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7891 -88.6713 -75.6392 -0.0057 -0.0011 -2.6908

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