GENERAL INFO

Title: 000193862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 O 10 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: -2162.09258496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2259 2.3245 4.5762 7.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8823 -140.8151 -170.1295 2.8361 -3.6821 -6.8473

JOB |

Energies

Energy Value Units
SCF Done: -2162.09260023 Eh
Zero-point correction 0.215013 Eh
Thermal correction to Energy 0.239330 Eh
Thermal correction to Enthalpy 0.240274 Eh
Thermal correction to Gibbs Free Energy 0.160492 Eh
Sum of electronic and zero-point Energies -2161.877587 Eh
Sum of electronic and thermal Energies -2161.853270 Eh
Sum of electronic and thermal Enthalpies -2161.852326 Eh
Sum of electronic and thermal Free Energies -2161.932108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1397 -0.7363 3.9270 7.3252

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5516 -140.5469 -170.8124 -3.8239 -1.6376 -5.5692

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