GENERAL INFO

Title: 000241462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Cl4NO2
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: -2623.45325307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -5.6388 0.4251 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1184 -163.1033 -156.6685 -0.0008 0.0007 -1.3593

JOB |

Energies

Energy Value Units
SCF Done: -2623.45325151 Eh
Zero-point correction 0.246322 Eh
Thermal correction to Energy 0.268375 Eh
Thermal correction to Enthalpy 0.269319 Eh
Thermal correction to Gibbs Free Energy 0.191511 Eh
Sum of electronic and zero-point Energies -2623.206929 Eh
Sum of electronic and thermal Energies -2623.184876 Eh
Sum of electronic and thermal Enthalpies -2623.183932 Eh
Sum of electronic and thermal Free Energies -2623.261741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.6451 -0.3316 5.6548

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1183 -160.7751 -156.7337 0.0000 0.0007 1.3756

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