GENERAL INFO

Title: 000270175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10Cl3NO
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: -2162.63871126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7408 2.2081 1.3634 3.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5066 -145.6781 -147.2724 4.7647 2.3861 4.7922

JOB |

Energies

Energy Value Units
SCF Done: -2162.63866736 Eh
Zero-point correction 0.219906 Eh
Thermal correction to Energy 0.238767 Eh
Thermal correction to Enthalpy 0.239711 Eh
Thermal correction to Gibbs Free Energy 0.170006 Eh
Sum of electronic and zero-point Energies -2162.418761 Eh
Sum of electronic and thermal Energies -2162.399901 Eh
Sum of electronic and thermal Enthalpies -2162.398957 Eh
Sum of electronic and thermal Free Energies -2162.468661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6045 2.5812 0.8961 3.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2407 -141.8744 -149.1453 5.1024 1.0345 4.5371

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