GENERAL INFO

Title: 000195047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 15 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: -2427.22882389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4841 -0.3339 -6.0970 7.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6418 -161.4438 -171.4028 10.6631 -8.7382 1.8263

JOB |

Energies

Energy Value Units
SCF Done: -2427.22863292 Eh
Zero-point correction 0.284342 Eh
Thermal correction to Energy 0.313408 Eh
Thermal correction to Enthalpy 0.314353 Eh
Thermal correction to Gibbs Free Energy 0.225143 Eh
Sum of electronic and zero-point Energies -2426.944291 Eh
Sum of electronic and thermal Energies -2426.915224 Eh
Sum of electronic and thermal Enthalpies -2426.914280 Eh
Sum of electronic and thermal Free Energies -2427.003490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6612 2.4650 5.4406 7.5764

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5252 -160.1725 -168.4300 -4.0484 -11.0017 -3.7205

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