GENERAL INFO

Title: 000274152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2N3
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: -1701.82724409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4533 1.4755 -3.5848 4.5877

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0974 -135.4701 -149.1638 -1.0657 -23.7378 -0.1547

JOB |

Energies

Energy Value Units
SCF Done: -1701.82722829 Eh
Zero-point correction 0.273566 Eh
Thermal correction to Energy 0.293871 Eh
Thermal correction to Enthalpy 0.294815 Eh
Thermal correction to Gibbs Free Energy 0.221893 Eh
Sum of electronic and zero-point Energies -1701.553662 Eh
Sum of electronic and thermal Energies -1701.533357 Eh
Sum of electronic and thermal Enthalpies -1701.532413 Eh
Sum of electronic and thermal Free Energies -1701.605335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5653 -1.2737 -3.5839 4.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8222 -135.4613 -150.7374 -1.8262 24.1516 1.0012

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