GENERAL INFO

Title: 000183659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113204
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: -2066.33851996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 0.3788 1.3935 1.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6493 -142.6863 -147.7605 3.3857 -6.4947 2.9531

JOB |

Energies

Energy Value Units
SCF Done: -2066.33845303 Eh
Zero-point correction 0.263744 Eh
Thermal correction to Energy 0.285671 Eh
Thermal correction to Enthalpy 0.286615 Eh
Thermal correction to Gibbs Free Energy 0.208055 Eh
Sum of electronic and zero-point Energies -2066.074709 Eh
Sum of electronic and thermal Energies -2066.052782 Eh
Sum of electronic and thermal Enthalpies -2066.051838 Eh
Sum of electronic and thermal Free Energies -2066.130398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8885 0.1968 -1.1373 1.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0052 -121.0046 -147.2586 -6.3757 -3.6322 9.1931

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