GENERAL INFO

Title: 000184326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 F 1 N 2
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: -595.069677422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3386 -3.6088 0.0219 4.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5952 -67.3065 -79.3512 7.7863 0.0658 0.0350

JOB |

Energies

Energy Value Units
SCF Done: -595.069672783 Eh
Zero-point correction 0.168257 Eh
Thermal correction to Energy 0.179301 Eh
Thermal correction to Enthalpy 0.180245 Eh
Thermal correction to Gibbs Free Energy 0.130313 Eh
Sum of electronic and zero-point Energies -594.901416 Eh
Sum of electronic and thermal Energies -594.890372 Eh
Sum of electronic and thermal Enthalpies -594.889428 Eh
Sum of electronic and thermal Free Energies -594.939360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4195 -3.5323 -0.0033 4.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2892 -67.9693 -79.3501 7.7466 -0.0098 0.0147

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