GENERAL INFO

Title: 000252673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl4N5O2
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: -2881.48819769 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2950 4.7668 -0.2973 4.7852

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.7926 -218.6701 -185.3269 -0.5706 -3.2505 10.4116

JOB |

Energies

Energy Value Units
SCF Done: -2881.48818354 Eh
Zero-point correction 0.298382 Eh
Thermal correction to Energy 0.324461 Eh
Thermal correction to Enthalpy 0.325405 Eh
Thermal correction to Gibbs Free Energy 0.235771 Eh
Sum of electronic and zero-point Energies -2881.189801 Eh
Sum of electronic and thermal Energies -2881.163723 Eh
Sum of electronic and thermal Enthalpies -2881.162779 Eh
Sum of electronic and thermal Free Energies -2881.252413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7572 -4.4215 -0.5124 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.4434 -225.6364 -182.8297 -0.8500 4.2125 2.5945

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