GENERAL INFO

Title: 000272444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16ClN3O2
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: -1583.05843701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0377 2.1241 -0.1846 3.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1938 -152.8190 -168.0574 -4.6827 -1.8951 -2.0113

JOB |

Energies

Energy Value Units
SCF Done: -1583.05842298 Eh
Zero-point correction 0.324023 Eh
Thermal correction to Energy 0.346510 Eh
Thermal correction to Enthalpy 0.347455 Eh
Thermal correction to Gibbs Free Energy 0.269200 Eh
Sum of electronic and zero-point Energies -1582.734400 Eh
Sum of electronic and thermal Energies -1582.711913 Eh
Sum of electronic and thermal Enthalpies -1582.710968 Eh
Sum of electronic and thermal Free Energies -1582.789223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3403 1.5943 0.2690 3.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9650 -151.4422 -167.9121 1.0081 -2.1167 2.1459

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