GENERAL INFO

Title: 000175810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 Cl 2 N 1 O 8
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: -2349.37429372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3059 -5.0225 0.8015 8.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1428 -208.6341 -192.8313 12.3486 -2.9459 -11.1351

JOB |

Energies

Energy Value Units
SCF Done: -2349.37421387 Eh
Zero-point correction 0.383427 Eh
Thermal correction to Energy 0.414372 Eh
Thermal correction to Enthalpy 0.415316 Eh
Thermal correction to Gibbs Free Energy 0.318540 Eh
Sum of electronic and zero-point Energies -2348.990787 Eh
Sum of electronic and thermal Energies -2348.959842 Eh
Sum of electronic and thermal Enthalpies -2348.958898 Eh
Sum of electronic and thermal Free Energies -2349.055674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9119 5.4910 0.7414 8.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5406 -207.5584 -193.2649 14.0855 1.6278 11.0040

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