GENERAL INFO

Title: 000069428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 Cl 3 O 4 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: -2713.81221762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1160 -0.0881 0.5037 0.5243

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5947 -147.0638 -192.5011 0.2435 -0.5329 -0.2840

JOB |

Energies

Energy Value Units
SCF Done: -2713.81218218 Eh
Zero-point correction 0.253834 Eh
Thermal correction to Energy 0.278395 Eh
Thermal correction to Enthalpy 0.279339 Eh
Thermal correction to Gibbs Free Energy 0.192356 Eh
Sum of electronic and zero-point Energies -2713.558348 Eh
Sum of electronic and thermal Energies -2713.533787 Eh
Sum of electronic and thermal Enthalpies -2713.532843 Eh
Sum of electronic and thermal Free Energies -2713.619827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1358 0.0360 -0.5049 0.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5192 -147.1694 -192.2643 0.0133 1.2661 0.4376

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