GENERAL INFO

Title: 000139077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 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: -601.903298488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7215 -0.5860 -0.0036 6.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5764 -54.7794 -59.1570 -2.9754 0.0084 -0.0081

JOB |

Energies

Energy Value Units
SCF Done: -601.903299133 Eh
Zero-point correction 0.100383 Eh
Thermal correction to Energy 0.109704 Eh
Thermal correction to Enthalpy 0.110648 Eh
Thermal correction to Gibbs Free Energy 0.064082 Eh
Sum of electronic and zero-point Energies -601.802916 Eh
Sum of electronic and thermal Energies -601.793596 Eh
Sum of electronic and thermal Enthalpies -601.792651 Eh
Sum of electronic and thermal Free Energies -601.839217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7228 0.5702 0.0006 6.7470

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8616 -54.7888 -59.1570 -3.0977 0.0035 -0.0039

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