GENERAL INFO

Title: 000116956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 O 8 P 2
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: -1872.22874171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6127 -0.4022 0.1822 10.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1959 -158.3648 -168.6546 -18.5689 -5.4988 -2.3021

JOB |

Energies

Energy Value Units
SCF Done: -1872.22872034 Eh
Zero-point correction 0.448455 Eh
Thermal correction to Energy 0.478512 Eh
Thermal correction to Enthalpy 0.479456 Eh
Thermal correction to Gibbs Free Energy 0.387782 Eh
Sum of electronic and zero-point Energies -1871.780265 Eh
Sum of electronic and thermal Energies -1871.750208 Eh
Sum of electronic and thermal Enthalpies -1871.749264 Eh
Sum of electronic and thermal Free Energies -1871.840938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6191 -0.2422 -0.0813 10.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1786 -157.8347 -168.8748 -17.8368 -5.2573 -2.7854

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