GENERAL INFO

Title: 000236749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6Cl3NO4
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: -2233.40264093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6230 3.9960 -1.3069 4.5067

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8565 -147.8535 -141.7505 0.9715 5.5078 -3.0463

JOB |

Energies

Energy Value Units
SCF Done: -2233.40266613 Eh
Zero-point correction 0.162667 Eh
Thermal correction to Energy 0.181452 Eh
Thermal correction to Enthalpy 0.182396 Eh
Thermal correction to Gibbs Free Energy 0.111807 Eh
Sum of electronic and zero-point Energies -2233.239999 Eh
Sum of electronic and thermal Energies -2233.221214 Eh
Sum of electronic and thermal Enthalpies -2233.220270 Eh
Sum of electronic and thermal Free Energies -2233.290859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2245 3.4295 -2.6545 4.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1946 -150.6942 -138.3945 0.4269 7.8808 -0.8706

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