GENERAL INFO

Title: 000015925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 2 N 2 O 4
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: -1678.27542608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8292 -2.4702 1.4718 2.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4686 -125.3994 -107.1964 17.9162 -0.4879 -3.0548

JOB |

Energies

Energy Value Units
SCF Done: -1678.27543232 Eh
Zero-point correction 0.189744 Eh
Thermal correction to Energy 0.206966 Eh
Thermal correction to Enthalpy 0.207910 Eh
Thermal correction to Gibbs Free Energy 0.140716 Eh
Sum of electronic and zero-point Energies -1678.085688 Eh
Sum of electronic and thermal Energies -1678.068466 Eh
Sum of electronic and thermal Enthalpies -1678.067522 Eh
Sum of electronic and thermal Free Energies -1678.134717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8866 -2.6553 -1.0573 2.9924

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1401 -120.1906 -109.1000 -18.1490 0.2003 4.7225

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