GENERAL INFO

Title: 000092442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 Cl 1 N 3 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: -1847.59776073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7253 0.5717 1.1403 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1649 -196.4581 -195.0103 5.8557 -5.6516 -0.5762

JOB |

Energies

Energy Value Units
SCF Done: -1847.59776443 Eh
Zero-point correction 0.350233 Eh
Thermal correction to Energy 0.376147 Eh
Thermal correction to Enthalpy 0.377092 Eh
Thermal correction to Gibbs Free Energy 0.292120 Eh
Sum of electronic and zero-point Energies -1847.247531 Eh
Sum of electronic and thermal Energies -1847.221617 Eh
Sum of electronic and thermal Enthalpies -1847.220673 Eh
Sum of electronic and thermal Free Energies -1847.305645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7386 0.5677 -1.1219 2.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9020 -196.2486 -194.9497 -5.7444 -5.9055 0.5240

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