GENERAL INFO

Title: 000131489
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 1 N 2 O 14 P 3
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: -2995.78130620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5183 -5.6827 -1.9291 6.5082

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.5526 -189.7457 -209.6970 35.2374 4.8957 15.8095

JOB |

Energies

Energy Value Units
SCF Done: -2995.78128330 Eh
Zero-point correction 0.272216 Eh
Thermal correction to Energy 0.303153 Eh
Thermal correction to Enthalpy 0.304098 Eh
Thermal correction to Gibbs Free Energy 0.208359 Eh
Sum of electronic and zero-point Energies -2995.509068 Eh
Sum of electronic and thermal Energies -2995.478130 Eh
Sum of electronic and thermal Enthalpies -2995.477186 Eh
Sum of electronic and thermal Free Energies -2995.572925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5402 -4.4003 -1.5384 6.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5362 -215.4549 -210.9800 36.9214 9.1023 7.5025

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