GENERAL INFO

Title: 000197584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 Cl 2 N 1 O 3 P 1
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: -2242.95748305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 -1.0931 -9.5772 9.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7068 -175.4456 -175.1975 -8.0873 9.5393 -6.6681

JOB |

Energies

Energy Value Units
SCF Done: -2242.95741576 Eh
Zero-point correction 0.433306 Eh
Thermal correction to Energy 0.459291 Eh
Thermal correction to Enthalpy 0.460236 Eh
Thermal correction to Gibbs Free Energy 0.375759 Eh
Sum of electronic and zero-point Energies -2242.524110 Eh
Sum of electronic and thermal Energies -2242.498124 Eh
Sum of electronic and thermal Enthalpies -2242.497180 Eh
Sum of electronic and thermal Free Energies -2242.581657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6165 -8.1746 5.0946 9.6519

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9912 -166.4120 -179.8800 10.3102 4.2600 1.6592

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