GENERAL INFO

Title: 000268523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18ClNO6
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: -1585.19528051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9255 2.4747 5.0145 5.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4345 -138.9797 -138.5701 4.9977 -3.7918 6.9162

JOB |

Energies

Energy Value Units
SCF Done: -1585.19525697 Eh
Zero-point correction 0.316310 Eh
Thermal correction to Energy 0.341219 Eh
Thermal correction to Enthalpy 0.342163 Eh
Thermal correction to Gibbs Free Energy 0.259250 Eh
Sum of electronic and zero-point Energies -1584.878947 Eh
Sum of electronic and thermal Energies -1584.854038 Eh
Sum of electronic and thermal Enthalpies -1584.853094 Eh
Sum of electronic and thermal Free Energies -1584.936007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7522 1.3819 4.3575 5.9141

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2214 -135.6710 -143.2523 1.6584 -6.4306 5.0470

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