GENERAL INFO

Title: 000213689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12Cl2N2O3
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: -1908.86880375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2027 -0.5937 0.0206 1.3414

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5671 -164.4837 -153.5396 5.9209 -4.8556 -8.7284

JOB |

Energies

Energy Value Units
SCF Done: -1908.86875150 Eh
Zero-point correction 0.254230 Eh
Thermal correction to Energy 0.275100 Eh
Thermal correction to Enthalpy 0.276045 Eh
Thermal correction to Gibbs Free Energy 0.201508 Eh
Sum of electronic and zero-point Energies -1908.614521 Eh
Sum of electronic and thermal Energies -1908.593651 Eh
Sum of electronic and thermal Enthalpies -1908.592707 Eh
Sum of electronic and thermal Free Energies -1908.667244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3028 0.2999 -0.1092 1.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7138 -161.1670 -152.9225 -12.5469 2.6247 -8.5044

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