GENERAL INFO

Title: 000213802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Cl3N2
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: -1953.72654248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2017 -1.5969 2.0801 6.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0255 -120.2661 -118.9543 5.3086 1.5746 -1.7537

JOB |

Energies

Energy Value Units
SCF Done: -1953.72652577 Eh
Zero-point correction 0.226143 Eh
Thermal correction to Energy 0.243412 Eh
Thermal correction to Enthalpy 0.244357 Eh
Thermal correction to Gibbs Free Energy 0.178925 Eh
Sum of electronic and zero-point Energies -1953.500383 Eh
Sum of electronic and thermal Energies -1953.483113 Eh
Sum of electronic and thermal Enthalpies -1953.482169 Eh
Sum of electronic and thermal Free Energies -1953.547601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4627 -0.4200 1.8434 6.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1807 -120.8061 -118.1217 6.0700 -3.0420 0.4531

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