GENERAL INFO

Title: 000244910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21Cl2N3
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: -1895.72136961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3197 -1.6279 -0.2694 4.6241

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6891 -173.2324 -160.7841 3.1986 0.0177 11.5162

JOB |

Energies

Energy Value Units
SCF Done: -1895.72135565 Eh
Zero-point correction 0.371265 Eh
Thermal correction to Energy 0.395764 Eh
Thermal correction to Enthalpy 0.396708 Eh
Thermal correction to Gibbs Free Energy 0.312534 Eh
Sum of electronic and zero-point Energies -1895.350090 Eh
Sum of electronic and thermal Energies -1895.325591 Eh
Sum of electronic and thermal Enthalpies -1895.324647 Eh
Sum of electronic and thermal Free Energies -1895.408822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3407 -1.5859 -0.1514 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5205 -171.2637 -162.4429 3.7922 -0.5187 12.3705

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