GENERAL INFO

Title: 000145284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 F 9 N 3
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: -1370.98412523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8724 4.8484 2.7951 5.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7870 -107.9158 -115.4987 -0.7640 0.2465 4.9852

JOB |

Energies

Energy Value Units
SCF Done: -1370.98413387 Eh
Zero-point correction 0.169086 Eh
Thermal correction to Energy 0.188632 Eh
Thermal correction to Enthalpy 0.189576 Eh
Thermal correction to Gibbs Free Energy 0.121408 Eh
Sum of electronic and zero-point Energies -1370.815048 Eh
Sum of electronic and thermal Energies -1370.795502 Eh
Sum of electronic and thermal Enthalpies -1370.794558 Eh
Sum of electronic and thermal Free Energies -1370.862726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6844 4.8396 2.8622 5.6642

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8277 -107.8426 -115.4214 -0.1729 0.6110 5.1027

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