GENERAL INFO

Title: 000001193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 13 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: -1935.13231488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6828 2.6069 5.8659 11.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3776 -143.4562 -146.0893 -6.2932 0.5780 -0.3885

JOB |

Energies

Energy Value Units
SCF Done: -1935.13219550 Eh
Zero-point correction 0.262567 Eh
Thermal correction to Energy 0.290057 Eh
Thermal correction to Enthalpy 0.291001 Eh
Thermal correction to Gibbs Free Energy 0.200556 Eh
Sum of electronic and zero-point Energies -1934.869629 Eh
Sum of electronic and thermal Energies -1934.842139 Eh
Sum of electronic and thermal Enthalpies -1934.841195 Eh
Sum of electronic and thermal Free Energies -1934.931639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6147 6.3126 -1.6333 11.6172

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.6627 -144.7555 -143.4567 2.3815 3.2007 1.3907

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