GENERAL INFO

Title: 000085836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53972
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: -625.941647509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1307 1.2507 0.8882 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5712 -49.6238 -50.2516 2.7538 -1.1671 0.1443

JOB |

Energies

Energy Value Units
SCF Done: -625.941629098 Eh
Zero-point correction 0.099440 Eh
Thermal correction to Energy 0.109547 Eh
Thermal correction to Enthalpy 0.110491 Eh
Thermal correction to Gibbs Free Energy 0.063020 Eh
Sum of electronic and zero-point Energies -625.842189 Eh
Sum of electronic and thermal Energies -625.832082 Eh
Sum of electronic and thermal Enthalpies -625.831138 Eh
Sum of electronic and thermal Free Energies -625.878610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1610 1.2918 -0.8218 1.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3872 -49.7292 -50.2537 -3.1389 -1.4089 -0.2078

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