GENERAL INFO

Title: 000192931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114364
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: -1064.01230475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7995 -1.9114 -0.6189 6.1377

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2801 -85.9948 -83.2952 12.9424 -8.0186 -0.5353

JOB |

Energies

Energy Value Units
SCF Done: -1064.01232298 Eh
Zero-point correction 0.172877 Eh
Thermal correction to Energy 0.188643 Eh
Thermal correction to Enthalpy 0.189587 Eh
Thermal correction to Gibbs Free Energy 0.129362 Eh
Sum of electronic and zero-point Energies -1063.839446 Eh
Sum of electronic and thermal Energies -1063.823680 Eh
Sum of electronic and thermal Enthalpies -1063.822736 Eh
Sum of electronic and thermal Free Energies -1063.882961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9797 -1.3791 0.1011 6.1375

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4401 -85.4681 -80.7086 3.7315 -12.7305 0.0988

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