GENERAL INFO

Title: 000289952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClN3O2
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: -1547.43257149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9391 0.6123 0.5091 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8127 -153.1221 -155.9519 4.2308 -4.7864 6.6176

JOB |

Energies

Energy Value Units
SCF Done: -1547.43266061 Eh
Zero-point correction 0.362605 Eh
Thermal correction to Energy 0.385905 Eh
Thermal correction to Enthalpy 0.386849 Eh
Thermal correction to Gibbs Free Energy 0.308333 Eh
Sum of electronic and zero-point Energies -1547.070056 Eh
Sum of electronic and thermal Energies -1547.046756 Eh
Sum of electronic and thermal Enthalpies -1547.045811 Eh
Sum of electronic and thermal Free Energies -1547.124328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9819 -0.6115 0.0780 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2311 -156.7837 -154.3745 4.1726 4.9956 -7.6952

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