GENERAL INFO

Title: 000254865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26Cl4N3OP
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: -3234.94944512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0198 3.1615 3.5889 4.7828

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.3010 -205.3049 -220.6281 -2.0518 2.6464 2.6406

JOB |

Energies

Energy Value Units
SCF Done: -3234.94926354 Eh
Zero-point correction 0.435950 Eh
Thermal correction to Energy 0.466633 Eh
Thermal correction to Enthalpy 0.467577 Eh
Thermal correction to Gibbs Free Energy 0.369100 Eh
Sum of electronic and zero-point Energies -3234.513314 Eh
Sum of electronic and thermal Energies -3234.482631 Eh
Sum of electronic and thermal Enthalpies -3234.481687 Eh
Sum of electronic and thermal Free Energies -3234.580163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0368 -3.6092 3.1394 4.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-271.4091 -202.7952 -221.5740 -0.5785 -2.1936 -1.0334

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