GENERAL INFO

Title: 000232194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19Cl2NO5
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: -1970.63611824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4753 1.9889 2.5614 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5928 -148.0123 -146.3128 -5.2717 16.0482 2.9440

JOB |

Energies

Energy Value Units
SCF Done: -1970.63608975 Eh
Zero-point correction 0.326119 Eh
Thermal correction to Energy 0.352653 Eh
Thermal correction to Enthalpy 0.353597 Eh
Thermal correction to Gibbs Free Energy 0.264524 Eh
Sum of electronic and zero-point Energies -1970.309971 Eh
Sum of electronic and thermal Energies -1970.283437 Eh
Sum of electronic and thermal Enthalpies -1970.282492 Eh
Sum of electronic and thermal Free Energies -1970.371566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0208 1.3720 2.5936 3.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7091 -150.6144 -141.2335 -10.6438 9.5935 2.4533

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