GENERAL INFO

Title: 000132802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 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: -1309.22488989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1146 2.1575 -0.0542 11.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5468 -95.5205 -108.5016 6.9587 0.4034 0.1768

JOB |

Energies

Energy Value Units
SCF Done: -1309.22490103 Eh
Zero-point correction 0.180498 Eh
Thermal correction to Energy 0.196565 Eh
Thermal correction to Enthalpy 0.197509 Eh
Thermal correction to Gibbs Free Energy 0.135412 Eh
Sum of electronic and zero-point Energies -1309.044403 Eh
Sum of electronic and thermal Energies -1309.028336 Eh
Sum of electronic and thermal Enthalpies -1309.027392 Eh
Sum of electronic and thermal Free Energies -1309.089489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9954 -2.7000 0.0721 11.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8300 -96.3379 -108.5035 -5.8868 -0.3483 0.0860

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