GENERAL INFO

Title: 000093806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64897
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: -1566.12696260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0783 -0.1566 1.7582 4.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1866 -104.8787 -113.4960 0.7109 1.0672 -1.4988

JOB |

Energies

Energy Value Units
SCF Done: -1566.12698425 Eh
Zero-point correction 0.189222 Eh
Thermal correction to Energy 0.203762 Eh
Thermal correction to Enthalpy 0.204706 Eh
Thermal correction to Gibbs Free Energy 0.145620 Eh
Sum of electronic and zero-point Energies -1565.937763 Eh
Sum of electronic and thermal Energies -1565.923222 Eh
Sum of electronic and thermal Enthalpies -1565.922278 Eh
Sum of electronic and thermal Free Energies -1565.981364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1430 1.1987 1.0714 4.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8367 -108.9173 -109.7558 1.3848 -1.9600 -4.5188

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