GENERAL INFO

Title: 000148193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 22 Cl 2 N 4 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: -2254.50028133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5139 -0.1765 -3.0839 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.7266 -216.0524 -206.0258 -5.2422 14.5686 -19.2906

JOB |

Energies

Energy Value Units
SCF Done: -2254.50038660 Eh
Zero-point correction 0.426494 Eh
Thermal correction to Energy 0.456433 Eh
Thermal correction to Enthalpy 0.457377 Eh
Thermal correction to Gibbs Free Energy 0.363813 Eh
Sum of electronic and zero-point Energies -2254.073893 Eh
Sum of electronic and thermal Energies -2254.043953 Eh
Sum of electronic and thermal Enthalpies -2254.043009 Eh
Sum of electronic and thermal Free Energies -2254.136574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5806 -0.6074 2.9720 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.4046 -214.3033 -207.0011 0.8825 -8.4434 -23.5828

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