GENERAL INFO

Title: 000191171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 2 N 2 O 2
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: -1566.11775482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3711 -1.9910 3.2351 5.0788

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2990 -112.4894 -97.0172 1.9899 -5.9225 1.1744

JOB |

Energies

Energy Value Units
SCF Done: -1566.11776344 Eh
Zero-point correction 0.188216 Eh
Thermal correction to Energy 0.203558 Eh
Thermal correction to Enthalpy 0.204502 Eh
Thermal correction to Gibbs Free Energy 0.143244 Eh
Sum of electronic and zero-point Energies -1565.929547 Eh
Sum of electronic and thermal Energies -1565.914206 Eh
Sum of electronic and thermal Enthalpies -1565.913262 Eh
Sum of electronic and thermal Free Energies -1565.974519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1339 -2.6805 -1.2319 5.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7311 -98.4876 -112.2406 10.6135 3.8493 -2.0648

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