GENERAL INFO

Title: 000282629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Cl2N2O2
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: -1795.70946823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6350 -7.6993 -0.0021 8.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9381 -130.0532 -146.5874 -25.0939 -0.0201 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1795.70946971 Eh
Zero-point correction 0.245532 Eh
Thermal correction to Energy 0.263124 Eh
Thermal correction to Enthalpy 0.264068 Eh
Thermal correction to Gibbs Free Energy 0.198233 Eh
Sum of electronic and zero-point Energies -1795.463937 Eh
Sum of electronic and thermal Energies -1795.446346 Eh
Sum of electronic and thermal Enthalpies -1795.445402 Eh
Sum of electronic and thermal Free Energies -1795.511237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6759 7.6852 -0.0038 8.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.3467 -129.3576 -146.5874 -17.9889 0.0217 -0.0042

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