GENERAL INFO

Title: 000289968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18ClNO6
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: -1661.14469830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5367 1.1122 0.8326 2.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3076 -155.1925 -153.1200 22.7860 1.3777 -7.2672

JOB |

Energies

Energy Value Units
SCF Done: -1661.14474161 Eh
Zero-point correction 0.328120 Eh
Thermal correction to Energy 0.354241 Eh
Thermal correction to Enthalpy 0.355185 Eh
Thermal correction to Gibbs Free Energy 0.268540 Eh
Sum of electronic and zero-point Energies -1660.816622 Eh
Sum of electronic and thermal Energies -1660.790500 Eh
Sum of electronic and thermal Enthalpies -1660.789556 Eh
Sum of electronic and thermal Free Energies -1660.876202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4896 0.4111 1.3787 2.0710

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3746 -145.2953 -160.6792 17.6603 16.6186 -1.3863

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