GENERAL INFO

Title: 000190346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116476
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 14 Cl 1 N 1
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: -1398.32756337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7693 -3.2379 -1.7203 3.7464

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7500 -133.2824 -154.9450 3.7192 0.2848 2.6945

JOB |

Energies

Energy Value Units
SCF Done: -1398.32750789 Eh
Zero-point correction 0.294640 Eh
Thermal correction to Energy 0.313142 Eh
Thermal correction to Enthalpy 0.314086 Eh
Thermal correction to Gibbs Free Energy 0.246769 Eh
Sum of electronic and zero-point Energies -1398.032868 Eh
Sum of electronic and thermal Energies -1398.014366 Eh
Sum of electronic and thermal Enthalpies -1398.013422 Eh
Sum of electronic and thermal Free Energies -1398.080739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 3.2092 -1.8849 3.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8998 -135.4308 -154.0364 3.1609 -1.3590 -3.9981

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