GENERAL INFO

Title: 000215388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H14ClN3O3
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: -1733.12324122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8246 -3.6314 2.4954 7.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3905 -189.5270 -172.8778 -2.4053 -15.1804 2.8064

JOB |

Energies

Energy Value Units
SCF Done: -1733.12325109 Eh
Zero-point correction 0.314836 Eh
Thermal correction to Energy 0.338854 Eh
Thermal correction to Enthalpy 0.339798 Eh
Thermal correction to Gibbs Free Energy 0.257819 Eh
Sum of electronic and zero-point Energies -1732.808415 Eh
Sum of electronic and thermal Energies -1732.784397 Eh
Sum of electronic and thermal Enthalpies -1732.783453 Eh
Sum of electronic and thermal Free Energies -1732.865432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6976 4.2407 1.7025 7.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9202 -190.5857 -170.9259 -2.2549 14.4387 -0.2865

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