GENERAL INFO

Title: 000097441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62588
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: -1566.12273811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8950 -2.2669 -0.0021 3.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6050 -108.3934 -108.7492 -5.7481 -0.0058 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1566.12274189 Eh
Zero-point correction 0.185725 Eh
Thermal correction to Energy 0.201992 Eh
Thermal correction to Enthalpy 0.202936 Eh
Thermal correction to Gibbs Free Energy 0.139368 Eh
Sum of electronic and zero-point Energies -1565.937017 Eh
Sum of electronic and thermal Energies -1565.920750 Eh
Sum of electronic and thermal Enthalpies -1565.919806 Eh
Sum of electronic and thermal Free Energies -1565.983374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9087 2.2493 0.0021 3.6769

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3254 -109.0596 -108.7492 6.1206 0.0058 -0.0001

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