GENERAL INFO

Title: 000176158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 12 Cl 2 N 2 O 2
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: -1909.87399056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6910 4.8366 -1.4402 6.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0430 -154.0617 -149.8202 7.5708 -4.4890 -5.3646

JOB |

Energies

Energy Value Units
SCF Done: -1909.87403238 Eh
Zero-point correction 0.262292 Eh
Thermal correction to Energy 0.283742 Eh
Thermal correction to Enthalpy 0.284686 Eh
Thermal correction to Gibbs Free Energy 0.209496 Eh
Sum of electronic and zero-point Energies -1909.611740 Eh
Sum of electronic and thermal Energies -1909.590290 Eh
Sum of electronic and thermal Enthalpies -1909.589346 Eh
Sum of electronic and thermal Free Energies -1909.664537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2579 -5.8208 0.3243 6.2518

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8097 -147.5813 -154.0327 -4.4354 -3.1057 -5.7804

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