GENERAL INFO

Title: 000052876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 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: -1834.87423278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2591 -4.9454 0.2050 4.9564

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3738 -148.9461 -153.7975 -0.6149 -4.4833 -6.3574

JOB |

Energies

Energy Value Units
SCF Done: -1834.87424668 Eh
Zero-point correction 0.269009 Eh
Thermal correction to Energy 0.291173 Eh
Thermal correction to Enthalpy 0.292117 Eh
Thermal correction to Gibbs Free Energy 0.214300 Eh
Sum of electronic and zero-point Energies -1834.605238 Eh
Sum of electronic and thermal Energies -1834.583074 Eh
Sum of electronic and thermal Enthalpies -1834.582130 Eh
Sum of electronic and thermal Free Energies -1834.659947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2108 -4.9507 -0.1459 4.9574

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8401 -145.4425 -154.4484 -2.4742 -5.6472 -4.9867

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