GENERAL INFO

Title: 000284934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16Cl2N2O3
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: -1873.24008248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8458 -3.2135 0.3855 3.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9329 -152.6968 -156.9772 -2.4591 0.9725 -4.5752

JOB |

Energies

Energy Value Units
SCF Done: -1873.24003489 Eh
Zero-point correction 0.293566 Eh
Thermal correction to Energy 0.316262 Eh
Thermal correction to Enthalpy 0.317206 Eh
Thermal correction to Gibbs Free Energy 0.237226 Eh
Sum of electronic and zero-point Energies -1872.946469 Eh
Sum of electronic and thermal Energies -1872.923773 Eh
Sum of electronic and thermal Enthalpies -1872.922829 Eh
Sum of electronic and thermal Free Energies -1873.002809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6570 2.6134 -1.2721 3.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8334 -150.0256 -154.7264 8.4592 1.2056 -4.9046

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