GENERAL INFO

Title: 000284818
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClN4O2
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: -1600.30717906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3786 0.6814 -0.4461 4.4537

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2150 -167.7502 -157.1463 -15.5677 6.5938 -4.2233

JOB |

Energies

Energy Value Units
SCF Done: -1600.30720405 Eh
Zero-point correction 0.331587 Eh
Thermal correction to Energy 0.355759 Eh
Thermal correction to Enthalpy 0.356703 Eh
Thermal correction to Gibbs Free Energy 0.276611 Eh
Sum of electronic and zero-point Energies -1599.975617 Eh
Sum of electronic and thermal Energies -1599.951445 Eh
Sum of electronic and thermal Enthalpies -1599.950501 Eh
Sum of electronic and thermal Free Energies -1600.030594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4442 -0.0282 0.2803 4.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9575 -158.4425 -160.0078 17.5730 0.8937 6.5706

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