GENERAL INFO

Title: 000251660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2N5
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: -1736.24162031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1229 -1.8657 0.5315 8.3513

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.6950 -143.9005 -137.8662 6.1860 -1.2799 -3.0627

JOB |

Energies

Energy Value Units
SCF Done: -1736.24162608 Eh
Zero-point correction 0.294848 Eh
Thermal correction to Energy 0.315954 Eh
Thermal correction to Enthalpy 0.316898 Eh
Thermal correction to Gibbs Free Energy 0.240207 Eh
Sum of electronic and zero-point Energies -1735.946778 Eh
Sum of electronic and thermal Energies -1735.925672 Eh
Sum of electronic and thermal Enthalpies -1735.924728 Eh
Sum of electronic and thermal Free Energies -1736.001419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1097 -1.9021 0.5978 8.3512

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.0216 -143.8638 -137.8531 7.5790 -2.2687 -2.9930

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