GENERAL INFO

Title: 000230559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O4
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: -1986.46833731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6790 -1.2080 -5.9381 7.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4732 -151.2868 -163.8908 -21.8909 -12.7850 -1.5917

JOB |

Energies

Energy Value Units
SCF Done: -1986.46833333 Eh
Zero-point correction 0.301097 Eh
Thermal correction to Energy 0.326372 Eh
Thermal correction to Enthalpy 0.327316 Eh
Thermal correction to Gibbs Free Energy 0.242215 Eh
Sum of electronic and zero-point Energies -1986.167236 Eh
Sum of electronic and thermal Energies -1986.141961 Eh
Sum of electronic and thermal Enthalpies -1986.141017 Eh
Sum of electronic and thermal Free Energies -1986.226119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5886 -0.9172 -6.0594 7.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.1213 -148.2858 -158.7916 -15.2793 -18.8327 0.2478

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