GENERAL INFO

Title: 000285546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23Cl2N7
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: -1963.45344383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8620 6.1184 -2.5728 6.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5481 -159.2763 -168.3709 -13.4604 12.1931 -5.2792

JOB |

Energies

Energy Value Units
SCF Done: -1963.45339046 Eh
Zero-point correction 0.387214 Eh
Thermal correction to Energy 0.413932 Eh
Thermal correction to Enthalpy 0.414876 Eh
Thermal correction to Gibbs Free Energy 0.327437 Eh
Sum of electronic and zero-point Energies -1963.066177 Eh
Sum of electronic and thermal Energies -1963.039459 Eh
Sum of electronic and thermal Enthalpies -1963.038514 Eh
Sum of electronic and thermal Free Energies -1963.125953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8449 -5.5369 1.4409 6.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0454 -139.9158 -172.6877 16.3997 -4.5411 -1.4693

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