GENERAL INFO

Title: 000156729
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 4 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: -3024.34958678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1461 -0.2963 -2.2349 2.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4503 -183.8444 -163.9441 -1.5525 -11.1692 3.2743

JOB |

Energies

Energy Value Units
SCF Done: -3024.34935972 Eh
Zero-point correction 0.270703 Eh
Thermal correction to Energy 0.297088 Eh
Thermal correction to Enthalpy 0.298032 Eh
Thermal correction to Gibbs Free Energy 0.206105 Eh
Sum of electronic and zero-point Energies -3024.078657 Eh
Sum of electronic and thermal Energies -3024.052272 Eh
Sum of electronic and thermal Enthalpies -3024.051328 Eh
Sum of electronic and thermal Free Energies -3024.143255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.9625 -2.3382 2.5287

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.3509 -182.3810 -161.4629 0.0340 -0.4245 -9.5716

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