GENERAL INFO

Title: 000007330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 4 N 1 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: -2470.04631896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1581 -2.6839 -1.2555 5.1058

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5686 -134.9781 -134.5690 -2.2193 -6.8652 2.4569

JOB |

Energies

Energy Value Units
SCF Done: -2470.04627728 Eh
Zero-point correction 0.202281 Eh
Thermal correction to Energy 0.221527 Eh
Thermal correction to Enthalpy 0.222471 Eh
Thermal correction to Gibbs Free Energy 0.150207 Eh
Sum of electronic and zero-point Energies -2469.843996 Eh
Sum of electronic and thermal Energies -2469.824750 Eh
Sum of electronic and thermal Enthalpies -2469.823806 Eh
Sum of electronic and thermal Free Energies -2469.896070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3861 2.3134 1.2155 5.1056

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3405 -133.1117 -136.3382 -0.7903 8.5426 3.0129

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