GENERAL INFO

Title: 000276506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H29Cl2N7
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: -2081.20461440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1118 2.7987 5.6749 7.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6144 -189.6891 -193.4403 -20.5415 -29.5213 4.4161

JOB |

Energies

Energy Value Units
SCF Done: -2081.20452317 Eh
Zero-point correction 0.470938 Eh
Thermal correction to Energy 0.502552 Eh
Thermal correction to Enthalpy 0.503496 Eh
Thermal correction to Gibbs Free Energy 0.402946 Eh
Sum of electronic and zero-point Energies -2080.733586 Eh
Sum of electronic and thermal Energies -2080.701971 Eh
Sum of electronic and thermal Enthalpies -2080.701027 Eh
Sum of electronic and thermal Free Energies -2080.801578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2814 5.4986 1.0704 7.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7768 -166.4406 -193.7532 -35.8011 -4.7057 4.7884

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