GENERAL INFO

Title: 000003958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1610
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: -1756.42204421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2254 3.1826 1.7201 3.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1538 -149.2240 -136.7315 14.3965 11.0658 -0.4371

JOB |

Energies

Energy Value Units
SCF Done: -1756.42203468 Eh
Zero-point correction 0.216734 Eh
Thermal correction to Energy 0.234486 Eh
Thermal correction to Enthalpy 0.235430 Eh
Thermal correction to Gibbs Free Energy 0.170151 Eh
Sum of electronic and zero-point Energies -1756.205301 Eh
Sum of electronic and thermal Energies -1756.187549 Eh
Sum of electronic and thermal Enthalpies -1756.186605 Eh
Sum of electronic and thermal Free Energies -1756.251884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6886 2.5790 0.8418 3.8195

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5514 -130.7388 -136.4257 24.6882 6.3555 6.4819

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