GENERAL INFO

Title: 000077132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48341
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: -1681.73060700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0002 4.9419 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2755 -148.6438 -131.8678 -4.4944 0.0001 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1681.73061587 Eh
Zero-point correction 0.401893 Eh
Thermal correction to Energy 0.432049 Eh
Thermal correction to Enthalpy 0.432993 Eh
Thermal correction to Gibbs Free Energy 0.332275 Eh
Sum of electronic and zero-point Energies -1681.328723 Eh
Sum of electronic and thermal Energies -1681.298567 Eh
Sum of electronic and thermal Enthalpies -1681.297623 Eh
Sum of electronic and thermal Free Energies -1681.398341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.9399 0.0001 4.9399

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6500 -133.4853 -147.2720 -0.0002 -6.7036 -0.0002

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