GENERAL INFO

Title: 000063967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 Cl 1 N 5 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: -1883.81936538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 2.0486 0.9569 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8178 -197.5840 -204.5624 -1.2572 -8.7769 -3.3094

JOB |

Energies

Energy Value Units
SCF Done: -1883.81932308 Eh
Zero-point correction 0.379223 Eh
Thermal correction to Energy 0.407637 Eh
Thermal correction to Enthalpy 0.408581 Eh
Thermal correction to Gibbs Free Energy 0.315987 Eh
Sum of electronic and zero-point Energies -1883.440101 Eh
Sum of electronic and thermal Energies -1883.411686 Eh
Sum of electronic and thermal Enthalpies -1883.410742 Eh
Sum of electronic and thermal Free Energies -1883.503336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0568 2.1799 0.6569 2.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3773 -199.0920 -203.8923 -5.5489 -8.3504 -3.6936

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