GENERAL INFO

Title: 000064075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 15 Cl 2 N 5 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: -2114.63787886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7748 2.2134 2.1344 3.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0863 -166.1709 -186.7736 12.0105 -7.7605 -5.2983

JOB |

Energies

Energy Value Units
SCF Done: -2114.63779397 Eh
Zero-point correction 0.320185 Eh
Thermal correction to Energy 0.345934 Eh
Thermal correction to Enthalpy 0.346878 Eh
Thermal correction to Gibbs Free Energy 0.260372 Eh
Sum of electronic and zero-point Energies -2114.317609 Eh
Sum of electronic and thermal Energies -2114.291860 Eh
Sum of electronic and thermal Enthalpies -2114.290916 Eh
Sum of electronic and thermal Free Energies -2114.377422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0953 2.1559 -2.3241 3.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6198 -154.4518 -187.4005 -12.8159 -4.2138 6.2462

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