GENERAL INFO

Title: 000125752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 Cl 6 O 5 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: -3710.38446179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4912 -2.0987 -3.6546 4.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2755 -145.5063 -155.4750 -5.2326 -11.6339 -3.1733

JOB |

Energies

Energy Value Units
SCF Done: -3710.38432002 Eh
Zero-point correction 0.157402 Eh
Thermal correction to Energy 0.180952 Eh
Thermal correction to Enthalpy 0.181896 Eh
Thermal correction to Gibbs Free Energy 0.100413 Eh
Sum of electronic and zero-point Energies -3710.226918 Eh
Sum of electronic and thermal Energies -3710.203368 Eh
Sum of electronic and thermal Enthalpies -3710.202424 Eh
Sum of electronic and thermal Free Energies -3710.283907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4594 2.4058 -3.4651 4.2433

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7667 -143.4906 -153.7222 1.5598 11.5995 -0.8419

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