GENERAL INFO

Title: 000213690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Cl2N3O5
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: -2113.15236953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5083 3.2567 0.9206 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3061 -182.9431 -176.8940 -15.5510 -3.6379 9.0024

JOB |

Energies

Energy Value Units
SCF Done: -2113.15228395 Eh
Zero-point correction 0.254949 Eh
Thermal correction to Energy 0.278695 Eh
Thermal correction to Enthalpy 0.279639 Eh
Thermal correction to Gibbs Free Energy 0.197254 Eh
Sum of electronic and zero-point Energies -2112.897335 Eh
Sum of electronic and thermal Energies -2112.873589 Eh
Sum of electronic and thermal Enthalpies -2112.872645 Eh
Sum of electronic and thermal Free Energies -2112.955030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1107 3.2916 -1.5663 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1306 -180.3487 -173.5568 22.3999 -3.5250 -5.2411

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