GENERAL INFO

Title: 000250641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Cl4N2
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: -2604.53520586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3441 -3.7411 0.7933 6.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1698 -181.8826 -150.0892 -2.7202 2.7395 -4.6743

JOB |

Energies

Energy Value Units
SCF Done: -2604.53511107 Eh
Zero-point correction 0.265284 Eh
Thermal correction to Energy 0.287701 Eh
Thermal correction to Enthalpy 0.288645 Eh
Thermal correction to Gibbs Free Energy 0.208388 Eh
Sum of electronic and zero-point Energies -2604.269827 Eh
Sum of electronic and thermal Energies -2604.247411 Eh
Sum of electronic and thermal Enthalpies -2604.246466 Eh
Sum of electronic and thermal Free Energies -2604.326723 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7681 4.4643 0.7243 6.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5510 -150.5601 -153.7740 9.5109 10.6627 -1.2393

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