GENERAL INFO

Title: 000162600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 2 N 2 O 4
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: -2062.54975104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0313 0.5693 1.3881 2.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4872 -163.9430 -152.8910 2.7655 -6.0571 -6.7678

JOB |

Energies

Energy Value Units
SCF Done: -2062.54966310 Eh
Zero-point correction 0.315478 Eh
Thermal correction to Energy 0.340406 Eh
Thermal correction to Enthalpy 0.341350 Eh
Thermal correction to Gibbs Free Energy 0.254472 Eh
Sum of electronic and zero-point Energies -2062.234185 Eh
Sum of electronic and thermal Energies -2062.209257 Eh
Sum of electronic and thermal Enthalpies -2062.208313 Eh
Sum of electronic and thermal Free Energies -2062.295191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8494 -1.3162 1.1073 2.5256

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2995 -172.2349 -156.8678 -15.8463 -3.0526 -14.1379

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