GENERAL INFO

Title: 000114071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 O 7 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: -1681.73009973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 7.0973 3.7260 8.0732

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6528 -158.6459 -140.3013 6.1548 -8.0551 -17.7080

JOB |

Energies

Energy Value Units
SCF Done: -1681.72998608 Eh
Zero-point correction 0.401410 Eh
Thermal correction to Energy 0.430249 Eh
Thermal correction to Enthalpy 0.431193 Eh
Thermal correction to Gibbs Free Energy 0.337785 Eh
Sum of electronic and zero-point Energies -1681.328576 Eh
Sum of electronic and thermal Energies -1681.299737 Eh
Sum of electronic and thermal Enthalpies -1681.298793 Eh
Sum of electronic and thermal Free Energies -1681.392201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0770 -6.2565 -5.1025 8.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0040 -152.2963 -148.7565 -5.7178 9.7370 -18.1551

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