GENERAL INFO

Title: 000192564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1756.38073683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2030 -1.1583 1.0498 6.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9479 -129.9875 -130.0588 -3.4035 2.4328 12.8641

JOB |

Energies

Energy Value Units
SCF Done: -1756.38073949 Eh
Zero-point correction 0.215915 Eh
Thermal correction to Energy 0.233924 Eh
Thermal correction to Enthalpy 0.234868 Eh
Thermal correction to Gibbs Free Energy 0.166696 Eh
Sum of electronic and zero-point Energies -1756.164824 Eh
Sum of electronic and thermal Energies -1756.146816 Eh
Sum of electronic and thermal Enthalpies -1756.145872 Eh
Sum of electronic and thermal Free Energies -1756.214044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8001 4.1517 0.7980 6.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2785 -133.0222 -130.4474 -4.5707 5.3265 -11.2665

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