GENERAL INFO

Title: 000285315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23Cl2N7
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: -2039.59685673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3997 -2.9493 -1.9249 10.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2165 -175.0254 -179.7684 -4.3489 -2.0587 0.6610

JOB |

Energies

Energy Value Units
SCF Done: -2039.59695347 Eh
Zero-point correction 0.404734 Eh
Thermal correction to Energy 0.430113 Eh
Thermal correction to Enthalpy 0.431058 Eh
Thermal correction to Gibbs Free Energy 0.348532 Eh
Sum of electronic and zero-point Energies -2039.192219 Eh
Sum of electronic and thermal Energies -2039.166840 Eh
Sum of electronic and thermal Enthalpies -2039.165896 Eh
Sum of electronic and thermal Free Energies -2039.248422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2287 5.9476 0.1585 10.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5976 -174.1701 -180.3146 -3.5674 3.5443 -0.7783

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