GENERAL INFO

Title: 000258062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30Cl2N3OP
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: -2393.49208413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0500 -0.0131 0.0395 0.0651

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7028 -194.7860 -212.9934 -1.6358 0.2234 8.8823

JOB |

Energies

Energy Value Units
SCF Done: -2393.49190426 Eh
Zero-point correction 0.490169 Eh
Thermal correction to Energy 0.519898 Eh
Thermal correction to Enthalpy 0.520842 Eh
Thermal correction to Gibbs Free Energy 0.424723 Eh
Sum of electronic and zero-point Energies -2393.001735 Eh
Sum of electronic and thermal Energies -2392.972006 Eh
Sum of electronic and thermal Enthalpies -2392.971062 Eh
Sum of electronic and thermal Free Energies -2393.067181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0466 0.0342 -0.0246 0.0628

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7927 -206.2990 -201.3865 -0.0925 -1.2027 12.4678

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