GENERAL INFO

Title: 000292433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15Cl2NO4
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: -1969.15223351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9687 -0.0523 -0.4591 5.9865

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1683 -182.5709 -151.8266 19.0610 -21.9164 -2.3808

JOB |

Energies

Energy Value Units
SCF Done: -1969.15225965 Eh
Zero-point correction 0.291795 Eh
Thermal correction to Energy 0.315320 Eh
Thermal correction to Enthalpy 0.316264 Eh
Thermal correction to Gibbs Free Energy 0.235211 Eh
Sum of electronic and zero-point Energies -1968.860464 Eh
Sum of electronic and thermal Energies -1968.836939 Eh
Sum of electronic and thermal Enthalpies -1968.835995 Eh
Sum of electronic and thermal Free Energies -1968.917049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9564 -0.1425 0.5813 5.9864

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3094 -183.2180 -150.7670 -19.0897 -23.0883 1.6730

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