GENERAL INFO

Title: 000017562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11630
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: -1566.19380803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 3.4506 0.0020 3.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1435 -112.0887 -108.3610 0.0120 -0.8532 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1566.19379825 Eh
Zero-point correction 0.188900 Eh
Thermal correction to Energy 0.204584 Eh
Thermal correction to Enthalpy 0.205528 Eh
Thermal correction to Gibbs Free Energy 0.142475 Eh
Sum of electronic and zero-point Energies -1566.004898 Eh
Sum of electronic and thermal Energies -1565.989214 Eh
Sum of electronic and thermal Enthalpies -1565.988270 Eh
Sum of electronic and thermal Free Energies -1566.051323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.4504 0.0001 3.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0606 -115.1831 -108.4453 -0.0115 0.1593 0.0000

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