GENERAL INFO

Title: 000283712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H8Cl3NO3
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: -2349.72616030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6545 3.5403 -1.9668 5.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.4929 -177.8945 -165.2274 15.8331 -7.3339 2.9234

JOB |

Energies

Energy Value Units
SCF Done: -2349.72618099 Eh
Zero-point correction 0.211031 Eh
Thermal correction to Energy 0.231838 Eh
Thermal correction to Enthalpy 0.232782 Eh
Thermal correction to Gibbs Free Energy 0.158746 Eh
Sum of electronic and zero-point Energies -2349.515150 Eh
Sum of electronic and thermal Energies -2349.494343 Eh
Sum of electronic and thermal Enthalpies -2349.493399 Eh
Sum of electronic and thermal Free Energies -2349.567435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2130 3.0738 1.6000 5.4551

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0858 -172.1754 -165.5102 -14.3518 -7.1470 -0.7440

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