GENERAL INFO

Title: 000255037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl3NO2
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: -2160.55297798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5342 5.1000 -0.0053 6.2049

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9917 -150.8891 -142.2413 11.6737 -0.0160 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -2160.55298601 Eh
Zero-point correction 0.190583 Eh
Thermal correction to Energy 0.208425 Eh
Thermal correction to Enthalpy 0.209369 Eh
Thermal correction to Gibbs Free Energy 0.143142 Eh
Sum of electronic and zero-point Energies -2160.362403 Eh
Sum of electronic and thermal Energies -2160.344561 Eh
Sum of electronic and thermal Enthalpies -2160.343617 Eh
Sum of electronic and thermal Free Energies -2160.409844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6811 4.9951 -0.0009 6.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7322 -153.6991 -142.2415 -11.9619 -0.0023 0.0025

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