GENERAL INFO

Title: 000104393
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 Cl 3 N 2 O 5
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: -2485.31277534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9177 2.8489 0.7703 4.9049

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1814 -179.2796 -171.0102 -3.5385 -3.5558 -2.7017

JOB |

Energies

Energy Value Units
SCF Done: -2485.31267405 Eh
Zero-point correction 0.332582 Eh
Thermal correction to Energy 0.360178 Eh
Thermal correction to Enthalpy 0.361122 Eh
Thermal correction to Gibbs Free Energy 0.271788 Eh
Sum of electronic and zero-point Energies -2484.980092 Eh
Sum of electronic and thermal Energies -2484.952497 Eh
Sum of electronic and thermal Enthalpies -2484.951552 Eh
Sum of electronic and thermal Free Energies -2485.040887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5807 4.0095 -1.1466 4.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0031 -176.6801 -172.8568 -7.5710 -3.1352 -0.5940

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