GENERAL INFO

Title: 000287386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O
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: -1760.99785227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4406 5.6313 1.4307 5.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8070 -134.3874 -149.6540 -6.4552 -5.1517 -2.7903

JOB |

Energies

Energy Value Units
SCF Done: -1760.99781569 Eh
Zero-point correction 0.291384 Eh
Thermal correction to Energy 0.312126 Eh
Thermal correction to Enthalpy 0.313070 Eh
Thermal correction to Gibbs Free Energy 0.239590 Eh
Sum of electronic and zero-point Energies -1760.706432 Eh
Sum of electronic and thermal Energies -1760.685689 Eh
Sum of electronic and thermal Enthalpies -1760.684745 Eh
Sum of electronic and thermal Free Energies -1760.758226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6776 5.7278 0.4586 5.9860

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3684 -132.3393 -148.7373 -8.7534 -3.8114 -5.1686

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