GENERAL INFO

Title: 000140820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73835
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: -625.941115543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.5189 0.0042 2.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7320 -50.1146 -50.3312 0.0032 -0.1626 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -625.941113528 Eh
Zero-point correction 0.100177 Eh
Thermal correction to Energy 0.110207 Eh
Thermal correction to Enthalpy 0.111151 Eh
Thermal correction to Gibbs Free Energy 0.063032 Eh
Sum of electronic and zero-point Energies -625.840936 Eh
Sum of electronic and thermal Energies -625.830906 Eh
Sum of electronic and thermal Enthalpies -625.829962 Eh
Sum of electronic and thermal Free Energies -625.878082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -2.5190 -0.0002 2.5190

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7251 -50.3244 -50.3382 0.0004 0.4346 -0.0004

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