GENERAL INFO

Title: 000287387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184871
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: -1761.00002016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7564 2.6176 1.0390 2.9161

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1325 -147.7000 -150.1338 9.7583 -3.6004 -5.6675

JOB |

Energies

Energy Value Units
SCF Done: -1761.00009061 Eh
Zero-point correction 0.291264 Eh
Thermal correction to Energy 0.311998 Eh
Thermal correction to Enthalpy 0.312942 Eh
Thermal correction to Gibbs Free Energy 0.240283 Eh
Sum of electronic and zero-point Energies -1760.708827 Eh
Sum of electronic and thermal Energies -1760.688093 Eh
Sum of electronic and thermal Enthalpies -1760.687149 Eh
Sum of electronic and thermal Free Energies -1760.759808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1688 -1.8136 0.7152 2.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7239 -137.7080 -149.5016 7.1173 0.5721 6.5733

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