GENERAL INFO

Title: 000156724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 Cl 2 O 5 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: -2255.83968802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8171 0.4215 -0.2497 2.8594

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9404 -147.4924 -155.5020 -0.5560 -20.0352 3.0847

JOB |

Energies

Energy Value Units
SCF Done: -2255.83968314 Eh
Zero-point correction 0.298406 Eh
Thermal correction to Energy 0.324057 Eh
Thermal correction to Enthalpy 0.325001 Eh
Thermal correction to Gibbs Free Energy 0.236819 Eh
Sum of electronic and zero-point Energies -2255.541277 Eh
Sum of electronic and thermal Energies -2255.515626 Eh
Sum of electronic and thermal Enthalpies -2255.514682 Eh
Sum of electronic and thermal Free Energies -2255.602864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9038 2.1309 0.0697 2.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0962 -149.5676 -152.9163 -2.1144 -13.1484 -15.1078

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