GENERAL INFO

Title: 000295423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11Cl3N2O4
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: -2367.20985263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7574 -3.0825 -1.3157 3.4361

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4884 -167.3509 -168.4504 -6.7430 -18.1523 -7.9436

JOB |

Energies

Energy Value Units
SCF Done: -2367.20981136 Eh
Zero-point correction 0.236150 Eh
Thermal correction to Energy 0.258771 Eh
Thermal correction to Enthalpy 0.259715 Eh
Thermal correction to Gibbs Free Energy 0.178939 Eh
Sum of electronic and zero-point Energies -2366.973661 Eh
Sum of electronic and thermal Energies -2366.951040 Eh
Sum of electronic and thermal Enthalpies -2366.950096 Eh
Sum of electronic and thermal Free Energies -2367.030873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5169 -3.0081 1.5778 3.4359

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3559 -174.5495 -158.3343 -18.6431 -5.6502 0.5556

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