GENERAL INFO

Title: 000289813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17Cl4NO5
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: -3155.76334609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9536 -2.3796 0.4272 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.3585 -201.3888 -211.2554 6.4108 5.7762 -4.4509

JOB |

Energies

Energy Value Units
SCF Done: -3155.76330093 Eh
Zero-point correction 0.347613 Eh
Thermal correction to Energy 0.380175 Eh
Thermal correction to Enthalpy 0.381119 Eh
Thermal correction to Gibbs Free Energy 0.277104 Eh
Sum of electronic and zero-point Energies -3155.415688 Eh
Sum of electronic and thermal Energies -3155.383126 Eh
Sum of electronic and thermal Enthalpies -3155.382182 Eh
Sum of electronic and thermal Free Energies -3155.486197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0277 -1.6328 -2.4365 3.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9659 -202.1973 -218.2944 -2.2680 -17.2063 6.0682

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