GENERAL INFO

Title: 000221231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18Cl2N4O
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: -2023.77739415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -1.3386 -1.4928 2.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0322 -170.5177 -179.9289 -0.0648 -0.0474 -0.1040

JOB |

Energies

Energy Value Units
SCF Done: -2023.77739619 Eh
Zero-point correction 0.348139 Eh
Thermal correction to Energy 0.372787 Eh
Thermal correction to Enthalpy 0.373731 Eh
Thermal correction to Gibbs Free Energy 0.289926 Eh
Sum of electronic and zero-point Energies -2023.429257 Eh
Sum of electronic and thermal Energies -2023.404609 Eh
Sum of electronic and thermal Enthalpies -2023.403665 Eh
Sum of electronic and thermal Free Energies -2023.487470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.3170 1.5119 2.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-287.0315 -169.7669 -179.9134 0.0000 0.0006 -0.4689

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