GENERAL INFO

Title: 000291949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H25Cl2N7
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: -2040.75747831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4691 -6.8689 2.3550 7.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3249 -183.4711 -174.6095 15.2174 -23.2781 -8.2825

JOB |

Energies

Energy Value Units
SCF Done: -2040.75738739 Eh
Zero-point correction 0.423670 Eh
Thermal correction to Energy 0.451071 Eh
Thermal correction to Enthalpy 0.452015 Eh
Thermal correction to Gibbs Free Energy 0.362060 Eh
Sum of electronic and zero-point Energies -2040.333717 Eh
Sum of electronic and thermal Energies -2040.306317 Eh
Sum of electronic and thermal Enthalpies -2040.305373 Eh
Sum of electronic and thermal Free Energies -2040.395328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1416 6.9957 -0.1493 7.6701

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5744 -166.7365 -183.1248 23.7693 13.8875 7.7116

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