GENERAL INFO

Title: 000188204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 Cl 1 N 4 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: -1752.47633955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3636 -7.3779 1.5051 9.2448

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0535 -181.9148 -181.1396 12.7466 -10.3836 -10.0026

JOB |

Energies

Energy Value Units
SCF Done: -1752.47629165 Eh
Zero-point correction 0.353923 Eh
Thermal correction to Energy 0.380781 Eh
Thermal correction to Enthalpy 0.381726 Eh
Thermal correction to Gibbs Free Energy 0.293525 Eh
Sum of electronic and zero-point Energies -1752.122369 Eh
Sum of electronic and thermal Energies -1752.095510 Eh
Sum of electronic and thermal Enthalpies -1752.094566 Eh
Sum of electronic and thermal Free Energies -1752.182766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2054 7.6199 -0.5522 9.2447

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8277 -180.8858 -184.5193 -15.8222 6.6411 -10.1917

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