GENERAL INFO

Title: 000131532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -2334.11759607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3204 -1.1981 1.3647 8.5163

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.9371 -199.2742 -185.6081 -5.9861 3.7658 0.4419

JOB |

Energies

Energy Value Units
SCF Done: -2334.11751269 Eh
Zero-point correction 0.470611 Eh
Thermal correction to Energy 0.506185 Eh
Thermal correction to Enthalpy 0.507130 Eh
Thermal correction to Gibbs Free Energy 0.397772 Eh
Sum of electronic and zero-point Energies -2333.646901 Eh
Sum of electronic and thermal Energies -2333.611327 Eh
Sum of electronic and thermal Enthalpies -2333.610383 Eh
Sum of electronic and thermal Free Energies -2333.719741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9781 2.1658 2.0470 8.5166

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.4618 -184.1352 -195.0171 0.7276 -5.1894 1.6085

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