GENERAL INFO

Title: 000125236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 Cl 2 N 2 O 6
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: -2215.23487171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5883 -1.5234 5.1228 8.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8496 -180.2797 -168.7965 3.1586 -15.4756 -2.9708

JOB |

Energies

Energy Value Units
SCF Done: -2215.23488758 Eh
Zero-point correction 0.364911 Eh
Thermal correction to Energy 0.394719 Eh
Thermal correction to Enthalpy 0.395663 Eh
Thermal correction to Gibbs Free Energy 0.299463 Eh
Sum of electronic and zero-point Energies -2214.869977 Eh
Sum of electronic and thermal Energies -2214.840168 Eh
Sum of electronic and thermal Enthalpies -2214.839224 Eh
Sum of electronic and thermal Free Energies -2214.935425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7243 2.1173 4.7193 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6159 -179.1657 -170.7429 6.9588 16.4608 4.2543

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