GENERAL INFO

Title: 000077378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Cl 3 N 2
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: -1642.08937411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 2.5550 -0.0002 2.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5872 -69.9265 -70.9160 -0.0070 0.0000 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1642.08937410 Eh
Zero-point correction 0.045538 Eh
Thermal correction to Energy 0.053453 Eh
Thermal correction to Enthalpy 0.054397 Eh
Thermal correction to Gibbs Free Energy 0.011095 Eh
Sum of electronic and zero-point Energies -1642.043836 Eh
Sum of electronic and thermal Energies -1642.035921 Eh
Sum of electronic and thermal Enthalpies -1642.034977 Eh
Sum of electronic and thermal Free Energies -1642.078279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -2.5550 0.0002 2.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5872 -69.9383 -70.9160 -0.0011 0.0000 -0.0011

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