GENERAL INFO

Title: 000081945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 16 O 16 P 4
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: -2766.86827050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0239 -0.0719 -6.3140 6.3145

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2779 -159.0288 -171.8096 -11.3928 0.8944 -1.2187

JOB |

Energies

Energy Value Units
SCF Done: -2766.86824428 Eh
Zero-point correction 0.264766 Eh
Thermal correction to Energy 0.295035 Eh
Thermal correction to Enthalpy 0.295980 Eh
Thermal correction to Gibbs Free Energy 0.204035 Eh
Sum of electronic and zero-point Energies -2766.603478 Eh
Sum of electronic and thermal Energies -2766.573209 Eh
Sum of electronic and thermal Enthalpies -2766.572265 Eh
Sum of electronic and thermal Free Energies -2766.664209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0962 0.0711 6.3125 6.3136

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8272 -207.5055 -170.8521 -28.2381 1.1094 -0.9180

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