GENERAL INFO

Title: 000220698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Cl2N2O4
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: -1947.20553663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -3.8063 0.0253 3.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7240 -129.1621 -155.3128 0.0382 1.3615 -0.1647

JOB |

Energies

Energy Value Units
SCF Done: -1947.20554659 Eh
Zero-point correction 0.276368 Eh
Thermal correction to Energy 0.298801 Eh
Thermal correction to Enthalpy 0.299745 Eh
Thermal correction to Gibbs Free Energy 0.218927 Eh
Sum of electronic and zero-point Energies -1946.929179 Eh
Sum of electronic and thermal Energies -1946.906746 Eh
Sum of electronic and thermal Enthalpies -1946.905801 Eh
Sum of electronic and thermal Free Energies -1946.986620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 3.8060 -0.0038 3.8060

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6955 -128.1067 -155.3413 -0.0041 1.4729 -0.0180

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