GENERAL INFO

Title: 000259391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4Cl2N2O2
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: -1334.22795176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 0.0000 -3.2770 3.2770

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8383 -74.2514 -72.2065 17.3106 0.0014 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1334.22799048 Eh
Zero-point correction 0.085689 Eh
Thermal correction to Energy 0.096397 Eh
Thermal correction to Enthalpy 0.097341 Eh
Thermal correction to Gibbs Free Energy 0.047068 Eh
Sum of electronic and zero-point Energies -1334.142302 Eh
Sum of electronic and thermal Energies -1334.131594 Eh
Sum of electronic and thermal Enthalpies -1334.130650 Eh
Sum of electronic and thermal Free Energies -1334.180922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 -3.2769 3.2769

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1694 -80.9211 -72.7991 10.9123 0.0014 -0.0003

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