GENERAL INFO

Title: 000280505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H13Cl4NO2
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: -3080.19017736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3776 1.1172 1.5686 4.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.1718 -228.1297 -231.2708 -2.3532 -3.2874 13.7143

JOB |

Energies

Energy Value Units
SCF Done: -3080.19014817 Eh
Zero-point correction 0.318426 Eh
Thermal correction to Energy 0.346121 Eh
Thermal correction to Enthalpy 0.347066 Eh
Thermal correction to Gibbs Free Energy 0.257005 Eh
Sum of electronic and zero-point Energies -3079.871722 Eh
Sum of electronic and thermal Energies -3079.844027 Eh
Sum of electronic and thermal Enthalpies -3079.843083 Eh
Sum of electronic and thermal Free Energies -3079.933143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4271 0.5182 -1.7322 4.7820

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4638 -235.9508 -222.8517 1.8287 -3.0707 -12.4080

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