GENERAL INFO

Title: 000295430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189877
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: -2367.21573200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6483 -1.2685 2.3828 4.5384

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5434 -160.9233 -172.6074 -8.3342 -10.9269 3.4173

JOB |

Energies

Energy Value Units
SCF Done: -2367.21569499 Eh
Zero-point correction 0.235671 Eh
Thermal correction to Energy 0.258413 Eh
Thermal correction to Enthalpy 0.259357 Eh
Thermal correction to Gibbs Free Energy 0.179169 Eh
Sum of electronic and zero-point Energies -2366.980024 Eh
Sum of electronic and thermal Energies -2366.957282 Eh
Sum of electronic and thermal Enthalpies -2366.956338 Eh
Sum of electronic and thermal Free Energies -2367.036526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9686 -1.7726 1.3044 4.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1273 -169.4386 -160.8201 -12.2786 -6.4454 7.3632

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