GENERAL INFO

Title: 000063629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 Cl 1 N 4 O 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: -1792.74330224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5225 -0.1672 2.1071 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6495 -197.0268 -187.5750 -18.6022 4.1623 1.3099

JOB |

Energies

Energy Value Units
SCF Done: -1792.74330078 Eh
Zero-point correction 0.390658 Eh
Thermal correction to Energy 0.417854 Eh
Thermal correction to Enthalpy 0.418798 Eh
Thermal correction to Gibbs Free Energy 0.329990 Eh
Sum of electronic and zero-point Energies -1792.352642 Eh
Sum of electronic and thermal Energies -1792.325447 Eh
Sum of electronic and thermal Enthalpies -1792.324503 Eh
Sum of electronic and thermal Free Energies -1792.413311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5456 -0.1913 2.0662 4.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2268 -195.5528 -187.4528 -18.8437 2.9031 -0.2623

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