GENERAL INFO

Title: 000183660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -2066.34491920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3570 -4.5766 2.2563 5.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6864 -140.5583 -136.8391 1.9034 -1.4336 -2.1101

JOB |

Energies

Energy Value Units
SCF Done: -2066.34496912 Eh
Zero-point correction 0.263803 Eh
Thermal correction to Energy 0.285597 Eh
Thermal correction to Enthalpy 0.286542 Eh
Thermal correction to Gibbs Free Energy 0.208837 Eh
Sum of electronic and zero-point Energies -2066.081166 Eh
Sum of electronic and thermal Energies -2066.059372 Eh
Sum of electronic and thermal Enthalpies -2066.058427 Eh
Sum of electronic and thermal Free Energies -2066.136132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3920 -4.4458 2.1176 5.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8547 -139.1244 -136.9494 -5.9918 -0.7119 -3.5406

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