GENERAL INFO

Title: 000297545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H3F4N3
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: -831.185292599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1528 -0.2666 0.4128 6.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4084 -84.7575 -74.1511 3.6766 -1.0657 1.1120

JOB |

Energies

Energy Value Units
SCF Done: -831.185278813 Eh
Zero-point correction 0.096712 Eh
Thermal correction to Energy 0.109764 Eh
Thermal correction to Enthalpy 0.110709 Eh
Thermal correction to Gibbs Free Energy 0.056855 Eh
Sum of electronic and zero-point Energies -831.088566 Eh
Sum of electronic and thermal Energies -831.075514 Eh
Sum of electronic and thermal Enthalpies -831.074570 Eh
Sum of electronic and thermal Free Energies -831.128424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1704 0.1328 0.0188 6.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8065 -84.6772 -74.0055 3.8702 -0.0961 -0.0400

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