GENERAL INFO

Title: 000287374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H8Cl3NO4
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: -2386.93857514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0630 4.3274 1.3948 4.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9916 -167.3482 -165.9613 9.0485 11.4663 -0.1366

JOB |

Energies

Energy Value Units
SCF Done: -2386.93853778 Eh
Zero-point correction 0.209426 Eh
Thermal correction to Energy 0.231586 Eh
Thermal correction to Enthalpy 0.232530 Eh
Thermal correction to Gibbs Free Energy 0.154522 Eh
Sum of electronic and zero-point Energies -2386.729112 Eh
Sum of electronic and thermal Energies -2386.706952 Eh
Sum of electronic and thermal Enthalpies -2386.706008 Eh
Sum of electronic and thermal Free Energies -2386.784016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -4.3921 0.9035 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.4236 -164.9519 -164.4057 7.0343 -8.7251 -2.4506

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