GENERAL INFO

Title: 000156721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 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: -2105.58720055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0403 -0.1184 -3.0001 4.2729

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1191 -141.5322 -144.3125 -0.6384 -7.6285 -1.0629

JOB |

Energies

Energy Value Units
SCF Done: -2105.58724760 Eh
Zero-point correction 0.289379 Eh
Thermal correction to Energy 0.312677 Eh
Thermal correction to Enthalpy 0.313621 Eh
Thermal correction to Gibbs Free Energy 0.229634 Eh
Sum of electronic and zero-point Energies -2105.297869 Eh
Sum of electronic and thermal Energies -2105.274570 Eh
Sum of electronic and thermal Enthalpies -2105.273626 Eh
Sum of electronic and thermal Free Energies -2105.357614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1649 0.4260 2.8370 4.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2222 -141.3583 -143.3707 -0.1048 6.1085 -1.9807

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