GENERAL INFO

Title: 000293770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26ClN5
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: -1548.12642020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6886 1.1359 2.7268 4.7256

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7377 -163.8406 -164.2187 3.5420 2.3653 -2.6865

JOB |

Energies

Energy Value Units
SCF Done: -1548.12627715 Eh
Zero-point correction 0.433554 Eh
Thermal correction to Energy 0.459840 Eh
Thermal correction to Enthalpy 0.460785 Eh
Thermal correction to Gibbs Free Energy 0.373796 Eh
Sum of electronic and zero-point Energies -1547.692723 Eh
Sum of electronic and thermal Energies -1547.666437 Eh
Sum of electronic and thermal Enthalpies -1547.665493 Eh
Sum of electronic and thermal Free Energies -1547.752481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6944 -0.3607 2.9253 4.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3494 -162.5667 -165.0115 3.1743 -2.3042 2.5229

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