GENERAL INFO

Title: 000260787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Cl3N2
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: -1877.60540777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9140 -0.0124 -1.1553 4.0809

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2764 -117.9433 -109.6703 -0.0350 1.9299 -0.0146

JOB |

Energies

Energy Value Units
SCF Done: -1877.60541045 Eh
Zero-point correction 0.212435 Eh
Thermal correction to Energy 0.228196 Eh
Thermal correction to Enthalpy 0.229140 Eh
Thermal correction to Gibbs Free Energy 0.166472 Eh
Sum of electronic and zero-point Energies -1877.392976 Eh
Sum of electronic and thermal Energies -1877.377215 Eh
Sum of electronic and thermal Enthalpies -1877.376270 Eh
Sum of electronic and thermal Free Energies -1877.438938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9425 0.0197 -1.0540 4.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1538 -117.9433 -109.5656 -0.0289 -1.3353 0.0089

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