GENERAL INFO

Title: 000026686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 4 N 1 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: -2619.07919017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9465 2.3440 -5.5369 6.0866

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2352 -141.7877 -148.0967 -2.2368 0.4238 -3.1504

JOB |

Energies

Energy Value Units
SCF Done: -2619.07918955 Eh
Zero-point correction 0.183397 Eh
Thermal correction to Energy 0.206027 Eh
Thermal correction to Enthalpy 0.206972 Eh
Thermal correction to Gibbs Free Energy 0.127948 Eh
Sum of electronic and zero-point Energies -2618.895792 Eh
Sum of electronic and thermal Energies -2618.873162 Eh
Sum of electronic and thermal Enthalpies -2618.872218 Eh
Sum of electronic and thermal Free Energies -2618.951241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8859 -0.8852 5.9563 6.0865

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1306 -143.8011 -146.0659 1.8209 -1.6642 -4.0517

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