GENERAL INFO

Title: 000013390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 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: -1643.27469280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3439 4.2513 0.0939 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2395 -73.5286 -72.5431 -3.7091 -0.1118 -0.2818

JOB |

Energies

Energy Value Units
SCF Done: -1643.27464998 Eh
Zero-point correction 0.068265 Eh
Thermal correction to Energy 0.077564 Eh
Thermal correction to Enthalpy 0.078508 Eh
Thermal correction to Gibbs Free Energy 0.031810 Eh
Sum of electronic and zero-point Energies -1643.206385 Eh
Sum of electronic and thermal Energies -1643.197086 Eh
Sum of electronic and thermal Enthalpies -1643.196142 Eh
Sum of electronic and thermal Free Energies -1643.242840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7336 4.5354 0.0024 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8360 -72.3209 -72.5213 4.5325 0.0028 -0.0002

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