GENERAL INFO

Title: 000256228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5F3N2
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: -563.834837971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1630 -3.0395 0.0081 5.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4775 -51.7209 -52.0006 1.5025 0.1235 -0.6415

JOB |

Energies

Energy Value Units
SCF Done: -563.834842982 Eh
Zero-point correction 0.095043 Eh
Thermal correction to Energy 0.103491 Eh
Thermal correction to Enthalpy 0.104435 Eh
Thermal correction to Gibbs Free Energy 0.060522 Eh
Sum of electronic and zero-point Energies -563.739800 Eh
Sum of electronic and thermal Energies -563.731352 Eh
Sum of electronic and thermal Enthalpies -563.730408 Eh
Sum of electronic and thermal Free Energies -563.774321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1771 3.0085 -0.2648 5.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0839 -52.0535 -51.8944 -1.4751 -0.0176 -0.6209

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