GENERAL INFO

Title: 000100670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 Cl 2 N 1 O 9
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: -2352.11036392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4900 -1.9069 1.5821 2.8912

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.4423 -182.9357 -208.9771 5.6224 -7.3781 5.8964

JOB |

Energies

Energy Value Units
SCF Done: -2352.11034098 Eh
Zero-point correction 0.441704 Eh
Thermal correction to Energy 0.477048 Eh
Thermal correction to Enthalpy 0.477992 Eh
Thermal correction to Gibbs Free Energy 0.365218 Eh
Sum of electronic and zero-point Energies -2351.668637 Eh
Sum of electronic and thermal Energies -2351.633293 Eh
Sum of electronic and thermal Enthalpies -2351.632349 Eh
Sum of electronic and thermal Free Energies -2351.745123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2551 2.0695 -1.5821 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8191 -184.0347 -208.9939 -6.4524 5.7765 7.0159

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