GENERAL INFO

Title: 000230067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H23ClN6
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: -1677.09859450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1769 -9.0120 1.1174 9.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6779 -200.9442 -181.7091 11.2807 -4.8850 0.9236

JOB |

Energies

Energy Value Units
SCF Done: -1677.09850258 Eh
Zero-point correction 0.417760 Eh
Thermal correction to Energy 0.443803 Eh
Thermal correction to Enthalpy 0.444747 Eh
Thermal correction to Gibbs Free Energy 0.359642 Eh
Sum of electronic and zero-point Energies -1676.680743 Eh
Sum of electronic and thermal Energies -1676.654699 Eh
Sum of electronic and thermal Enthalpies -1676.653755 Eh
Sum of electronic and thermal Free Energies -1676.738860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 -9.1031 0.9898 9.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3164 -195.0274 -181.2695 14.4870 -4.4903 -1.9232

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