GENERAL INFO

Title: 000109025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 2 O 6 P 2
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: -2405.20885704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.9479 -0.0056 0.9480

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0833 -143.3461 -150.1504 0.1426 -7.7744 -0.0517

JOB |

Energies

Energy Value Units
SCF Done: -2405.20904290 Eh
Zero-point correction 0.257263 Eh
Thermal correction to Energy 0.279046 Eh
Thermal correction to Enthalpy 0.279990 Eh
Thermal correction to Gibbs Free Energy 0.202659 Eh
Sum of electronic and zero-point Energies -2404.951780 Eh
Sum of electronic and thermal Energies -2404.929997 Eh
Sum of electronic and thermal Enthalpies -2404.929053 Eh
Sum of electronic and thermal Free Energies -2405.006384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0061 -0.0063 -0.9479 0.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5792 -148.6357 -142.9502 -11.3697 -0.0528 0.0519

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