GENERAL INFO

Title: 000212204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Cl2N2O2
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: -1836.04972843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1235 3.0925 0.9195 3.2286

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0836 -155.6776 -147.2081 -7.9677 3.7094 1.7855

JOB |

Energies

Energy Value Units
SCF Done: -1836.04976531 Eh
Zero-point correction 0.292598 Eh
Thermal correction to Energy 0.315474 Eh
Thermal correction to Enthalpy 0.316418 Eh
Thermal correction to Gibbs Free Energy 0.234443 Eh
Sum of electronic and zero-point Energies -1835.757168 Eh
Sum of electronic and thermal Energies -1835.734291 Eh
Sum of electronic and thermal Enthalpies -1835.733347 Eh
Sum of electronic and thermal Free Energies -1835.815322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2610 1.5247 2.8345 3.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9967 -146.6566 -151.6005 -4.0567 9.3987 -0.4581

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