GENERAL INFO

Title: 000000634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 7 P 1
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: -1064.01477305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 -0.4174 -2.9251 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3126 -83.7346 -86.5170 13.6581 -4.4273 7.9580

JOB |

Energies

Energy Value Units
SCF Done: -1064.01472422 Eh
Zero-point correction 0.176412 Eh
Thermal correction to Energy 0.190971 Eh
Thermal correction to Enthalpy 0.191915 Eh
Thermal correction to Gibbs Free Energy 0.135260 Eh
Sum of electronic and zero-point Energies -1063.838313 Eh
Sum of electronic and thermal Energies -1063.823753 Eh
Sum of electronic and thermal Enthalpies -1063.822809 Eh
Sum of electronic and thermal Free Energies -1063.879464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0866 -0.8440 -2.8347 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8233 -89.0080 -88.7793 12.7702 -3.7797 8.7100

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