GENERAL INFO

Title: 000140516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 F 4 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: -625.937572924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0130 3.3074 0.0278 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1576 -50.0319 -49.1776 0.0371 -1.3497 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -625.937577219 Eh
Zero-point correction 0.097914 Eh
Thermal correction to Energy 0.108227 Eh
Thermal correction to Enthalpy 0.109171 Eh
Thermal correction to Gibbs Free Energy 0.062660 Eh
Sum of electronic and zero-point Energies -625.839663 Eh
Sum of electronic and thermal Energies -625.829350 Eh
Sum of electronic and thermal Enthalpies -625.828406 Eh
Sum of electronic and thermal Free Energies -625.874917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 3.3074 0.0000 3.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0570 -50.3798 -49.2784 -0.0032 -1.6478 -0.0006

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