GENERAL INFO

Title: 000168866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 F 3 N 4
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: -711.297231656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2476 1.6895 0.1361 5.5145

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1480 -57.3513 -68.8230 4.7213 0.0252 0.2556

JOB |

Energies

Energy Value Units
SCF Done: -711.297230646 Eh
Zero-point correction 0.110007 Eh
Thermal correction to Energy 0.121087 Eh
Thermal correction to Enthalpy 0.122031 Eh
Thermal correction to Gibbs Free Energy 0.071199 Eh
Sum of electronic and zero-point Energies -711.187224 Eh
Sum of electronic and thermal Energies -711.176144 Eh
Sum of electronic and thermal Enthalpies -711.175200 Eh
Sum of electronic and thermal Free Energies -711.226032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1999 -1.8364 -0.0001 5.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6996 -57.1117 -68.8258 4.5120 -0.0091 -0.0055

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