GENERAL INFO

Title: 000100706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 F 3 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: -734.533433375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6293 0.0306 0.8505 6.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6951 -56.0462 -79.7874 0.0203 0.4128 -0.8968

JOB |

Energies

Energy Value Units
SCF Done: -734.533437465 Eh
Zero-point correction 0.151856 Eh
Thermal correction to Energy 0.164434 Eh
Thermal correction to Enthalpy 0.165378 Eh
Thermal correction to Gibbs Free Energy 0.112914 Eh
Sum of electronic and zero-point Energies -734.381581 Eh
Sum of electronic and thermal Energies -734.369003 Eh
Sum of electronic and thermal Enthalpies -734.368059 Eh
Sum of electronic and thermal Free Energies -734.420523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6358 0.0022 -0.7991 6.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4327 -56.0122 -79.7891 0.0095 0.5319 -0.0002

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