GENERAL INFO

Title: 000232117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl5NO2
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: -3003.16307978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3165 -0.9736 0.6470 1.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4664 -155.4615 -150.4189 -6.2584 7.0261 -0.7234

JOB |

Energies

Energy Value Units
SCF Done: -3003.16310475 Eh
Zero-point correction 0.159843 Eh
Thermal correction to Energy 0.179706 Eh
Thermal correction to Enthalpy 0.180650 Eh
Thermal correction to Gibbs Free Energy 0.106895 Eh
Sum of electronic and zero-point Energies -3003.003261 Eh
Sum of electronic and thermal Energies -3002.983399 Eh
Sum of electronic and thermal Enthalpies -3002.982455 Eh
Sum of electronic and thermal Free Energies -3003.056210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3657 0.9741 -0.6199 1.2112

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0199 -154.9882 -150.0682 5.8342 -6.3828 -1.1491

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