GENERAL INFO

Title: 000274925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2N2O2
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: -1756.48577329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2376 -4.8362 -0.0014 4.9920

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7647 -118.4070 -140.2722 -2.9099 0.0113 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1756.48578162 Eh
Zero-point correction 0.219668 Eh
Thermal correction to Energy 0.236292 Eh
Thermal correction to Enthalpy 0.237237 Eh
Thermal correction to Gibbs Free Energy 0.173802 Eh
Sum of electronic and zero-point Energies -1756.266114 Eh
Sum of electronic and thermal Energies -1756.249489 Eh
Sum of electronic and thermal Enthalpies -1756.248545 Eh
Sum of electronic and thermal Free Energies -1756.311980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9352 4.9035 -0.0055 4.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.4267 -118.9402 -140.2722 -3.2936 -0.0044 -0.0177

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