GENERAL INFO

Title: 000250705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4HCl2FN2
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: -1281.86179542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2527 1.5169 -0.0003 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6097 -64.4645 -62.8586 -1.1229 -0.0005 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1281.86174424 Eh
Zero-point correction 0.046942 Eh
Thermal correction to Energy 0.054491 Eh
Thermal correction to Enthalpy 0.055435 Eh
Thermal correction to Gibbs Free Energy 0.013413 Eh
Sum of electronic and zero-point Energies -1281.814802 Eh
Sum of electronic and thermal Energies -1281.807253 Eh
Sum of electronic and thermal Enthalpies -1281.806309 Eh
Sum of electronic and thermal Free Energies -1281.848332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0963 1.6336 0.0003 1.9673

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6299 -63.3593 -62.8581 0.9170 -0.0006 0.0001

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