GENERAL INFO

Title: 000283215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17Cl2N3
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: -1931.35607790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0022 -3.1823 2.8026 5.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8102 -163.9294 -160.6539 -5.3662 0.9080 -7.7180

JOB |

Energies

Energy Value Units
SCF Done: -1931.35609567 Eh
Zero-point correction 0.332364 Eh
Thermal correction to Energy 0.355189 Eh
Thermal correction to Enthalpy 0.356134 Eh
Thermal correction to Gibbs Free Energy 0.275777 Eh
Sum of electronic and zero-point Energies -1931.023731 Eh
Sum of electronic and thermal Energies -1931.000906 Eh
Sum of electronic and thermal Enthalpies -1930.999962 Eh
Sum of electronic and thermal Free Energies -1931.080318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1190 3.0131 -2.8607 5.1952

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5202 -163.2062 -159.3428 5.1077 -0.1135 -8.5342

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