GENERAL INFO

Title: 000056120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1716.36748167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5422 4.8174 0.0018 7.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7846 -138.2276 -116.7706 5.9074 0.0023 -0.0121

JOB |

Energies

Energy Value Units
SCF Done: -1716.36746370 Eh
Zero-point correction 0.193971 Eh
Thermal correction to Energy 0.212114 Eh
Thermal correction to Enthalpy 0.213058 Eh
Thermal correction to Gibbs Free Energy 0.144864 Eh
Sum of electronic and zero-point Energies -1716.173493 Eh
Sum of electronic and thermal Energies -1716.155350 Eh
Sum of electronic and thermal Enthalpies -1716.154406 Eh
Sum of electronic and thermal Free Energies -1716.222600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1192 -5.2654 0.0005 7.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3003 -139.6353 -116.7703 -9.4973 0.0006 0.0087

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