GENERAL INFO

Title: 000246307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26Cl3N2O3P
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: -2680.32026740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9323 -0.3001 3.2246 4.3688

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4233 -194.0483 -186.1248 12.1028 -1.6203 5.1900

JOB |

Energies

Energy Value Units
SCF Done: -2680.32029232 Eh
Zero-point correction 0.406588 Eh
Thermal correction to Energy 0.436586 Eh
Thermal correction to Enthalpy 0.437530 Eh
Thermal correction to Gibbs Free Energy 0.338336 Eh
Sum of electronic and zero-point Energies -2679.913704 Eh
Sum of electronic and thermal Energies -2679.883707 Eh
Sum of electronic and thermal Enthalpies -2679.882762 Eh
Sum of electronic and thermal Free Energies -2679.981956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8692 -0.9026 3.1686 4.3689

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8989 -191.5876 -185.8898 12.2745 -2.7475 4.6693

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