GENERAL INFO

Title: 000001195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -1405.76260777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5324 -1.5889 3.9244 4.2671

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4888 -98.7346 -93.9290 -7.4483 1.9217 11.6783

JOB |

Energies

Energy Value Units
SCF Done: -1405.76260517 Eh
Zero-point correction 0.182268 Eh
Thermal correction to Energy 0.200426 Eh
Thermal correction to Enthalpy 0.201370 Eh
Thermal correction to Gibbs Free Energy 0.134649 Eh
Sum of electronic and zero-point Energies -1405.580337 Eh
Sum of electronic and thermal Energies -1405.562179 Eh
Sum of electronic and thermal Enthalpies -1405.561235 Eh
Sum of electronic and thermal Free Energies -1405.627956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8317 -2.1518 -3.5896 4.2670

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0910 -102.7613 -90.4950 6.0146 -0.7215 -10.5208

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