GENERAL INFO

Title: 000289756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H29Cl2N7
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: -2119.28415471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0266 7.3574 -3.2671 10.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1146 -194.2659 -193.4270 -2.4917 -3.5244 -1.1144

JOB |

Energies

Energy Value Units
SCF Done: -2119.28405680 Eh
Zero-point correction 0.479649 Eh
Thermal correction to Energy 0.510176 Eh
Thermal correction to Enthalpy 0.511120 Eh
Thermal correction to Gibbs Free Energy 0.415411 Eh
Sum of electronic and zero-point Energies -2118.804408 Eh
Sum of electronic and thermal Energies -2118.773881 Eh
Sum of electronic and thermal Enthalpies -2118.772937 Eh
Sum of electronic and thermal Free Energies -2118.868646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0642 8.0180 -0.1202 10.6867

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.0749 -192.8657 -194.7822 2.7826 -5.8517 -3.6734

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