GENERAL INFO

Title: 000030331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20884
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 5 N 2 O 1
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: -2831.07421537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7074 3.1494 3.9173 6.2457

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8944 -134.7364 -128.2635 7.2478 -4.9420 -2.4093

JOB |

Energies

Energy Value Units
SCF Done: -2831.07420873 Eh
Zero-point correction 0.148838 Eh
Thermal correction to Energy 0.166577 Eh
Thermal correction to Enthalpy 0.167522 Eh
Thermal correction to Gibbs Free Energy 0.100152 Eh
Sum of electronic and zero-point Energies -2830.925371 Eh
Sum of electronic and thermal Energies -2830.907631 Eh
Sum of electronic and thermal Enthalpies -2830.906687 Eh
Sum of electronic and thermal Free Energies -2830.974057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0400 -2.9266 -3.7575 6.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0890 -134.0243 -127.0524 -6.7767 5.3252 -2.2956

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