GENERAL INFO

Title: 000077286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1559.23601774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -4.2036 0.0001 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5582 -94.6307 -89.8510 -0.0008 -0.0012 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1559.23601774 Eh
Zero-point correction 0.081046 Eh
Thermal correction to Energy 0.091620 Eh
Thermal correction to Enthalpy 0.092564 Eh
Thermal correction to Gibbs Free Energy 0.043296 Eh
Sum of electronic and zero-point Energies -1559.154972 Eh
Sum of electronic and thermal Energies -1559.144398 Eh
Sum of electronic and thermal Enthalpies -1559.143454 Eh
Sum of electronic and thermal Free Energies -1559.192722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 4.2036 0.0001 4.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5583 -97.2732 -89.8510 -0.0003 0.0012 -0.0007

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