GENERAL INFO

Title: 000095783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 Cl 4 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: -2523.94595678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 -2.5033 0.0007 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1251 -130.5956 -147.6243 -0.0128 0.0006 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2523.94595678 Eh
Zero-point correction 0.182706 Eh
Thermal correction to Energy 0.201385 Eh
Thermal correction to Enthalpy 0.202329 Eh
Thermal correction to Gibbs Free Energy 0.132389 Eh
Sum of electronic and zero-point Energies -2523.763251 Eh
Sum of electronic and thermal Energies -2523.744572 Eh
Sum of electronic and thermal Enthalpies -2523.743628 Eh
Sum of electronic and thermal Free Energies -2523.813568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0018 2.5033 0.0007 2.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1250 -131.2314 -147.6243 -0.0135 -0.0006 -0.0001

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