GENERAL INFO

Title: 000174656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 2 N 2 O 4
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: -1986.32689276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5890 -3.7645 -3.3291 6.1754

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6377 -145.0844 -164.6676 -17.2533 -19.0109 7.7572

JOB |

Energies

Energy Value Units
SCF Done: -1986.32687248 Eh
Zero-point correction 0.301104 Eh
Thermal correction to Energy 0.325010 Eh
Thermal correction to Enthalpy 0.325955 Eh
Thermal correction to Gibbs Free Energy 0.242670 Eh
Sum of electronic and zero-point Energies -1986.025768 Eh
Sum of electronic and thermal Energies -1986.001862 Eh
Sum of electronic and thermal Enthalpies -1986.000918 Eh
Sum of electronic and thermal Free Energies -1986.084203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5792 4.9722 0.7844 6.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0006 -150.0899 -162.2657 -25.8506 -2.1088 12.0710

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