GENERAL INFO

Title: 000202921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 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: -515.312582665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9664 3.4762 -0.0010 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6597 -58.4042 -62.0118 1.0742 -0.0103 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -515.312580726 Eh
Zero-point correction 0.087106 Eh
Thermal correction to Energy 0.096023 Eh
Thermal correction to Enthalpy 0.096968 Eh
Thermal correction to Gibbs Free Energy 0.052620 Eh
Sum of electronic and zero-point Energies -515.225475 Eh
Sum of electronic and thermal Energies -515.216557 Eh
Sum of electronic and thermal Enthalpies -515.215613 Eh
Sum of electronic and thermal Free Energies -515.259961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 3.4997 0.0010 3.6080

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5932 -58.8068 -62.0120 -0.4236 -0.0104 0.0015

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