GENERAL INFO

Title: 000276258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14Cl4N2O3
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: -2868.12707965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4918 3.6362 0.4780 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6020 -165.0868 -189.3484 23.6908 -3.6435 -4.2036

JOB |

Energies

Energy Value Units
SCF Done: -2868.12711356 Eh
Zero-point correction 0.287198 Eh
Thermal correction to Energy 0.313013 Eh
Thermal correction to Enthalpy 0.313957 Eh
Thermal correction to Gibbs Free Energy 0.226283 Eh
Sum of electronic and zero-point Energies -2867.839915 Eh
Sum of electronic and thermal Energies -2867.814101 Eh
Sum of electronic and thermal Enthalpies -2867.813157 Eh
Sum of electronic and thermal Free Energies -2867.900830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6521 3.5323 -0.6843 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3706 -165.1278 -189.5964 -25.7895 -2.4807 1.8613

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