GENERAL INFO

Title: 000266319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H21Cl2N7
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: -2152.57113100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3195 -0.4520 -0.9168 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.9475 -195.3697 -177.1965 -8.1448 -8.1280 17.4036

JOB |

Energies

Energy Value Units
SCF Done: -2152.57108971 Eh
Zero-point correction 0.400297 Eh
Thermal correction to Energy 0.427924 Eh
Thermal correction to Enthalpy 0.428869 Eh
Thermal correction to Gibbs Free Energy 0.338580 Eh
Sum of electronic and zero-point Energies -2152.170793 Eh
Sum of electronic and thermal Energies -2152.143165 Eh
Sum of electronic and thermal Enthalpies -2152.142221 Eh
Sum of electronic and thermal Free Energies -2152.232510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3284 -0.7590 -0.5985 6.4018

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7093 -174.2526 -198.0403 -11.8040 -2.8231 15.6723

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