GENERAL INFO

Title: 000104020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -1449.56554407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3658 -1.9446 -0.6021 4.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1654 -96.6285 -87.2869 -6.1381 -1.9856 -2.4821

JOB |

Energies

Energy Value Units
SCF Done: -1449.56554389 Eh
Zero-point correction 0.123802 Eh
Thermal correction to Energy 0.136612 Eh
Thermal correction to Enthalpy 0.137556 Eh
Thermal correction to Gibbs Free Energy 0.081937 Eh
Sum of electronic and zero-point Energies -1449.441742 Eh
Sum of electronic and thermal Energies -1449.428932 Eh
Sum of electronic and thermal Enthalpies -1449.427988 Eh
Sum of electronic and thermal Free Energies -1449.483607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3649 -2.0284 0.1920 4.8170

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3619 -96.3707 -86.8729 7.7594 -1.0569 1.3494

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