GENERAL INFO

Title: 000013171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 O 6 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: -990.069291792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6176 -6.0890 -0.6576 6.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1638 -72.2427 -85.8607 -2.0032 13.5271 -4.6998

JOB |

Energies

Energy Value Units
SCF Done: -990.069219274 Eh
Zero-point correction 0.193526 Eh
Thermal correction to Energy 0.208635 Eh
Thermal correction to Enthalpy 0.209579 Eh
Thermal correction to Gibbs Free Energy 0.150930 Eh
Sum of electronic and zero-point Energies -989.875693 Eh
Sum of electronic and thermal Energies -989.860584 Eh
Sum of electronic and thermal Enthalpies -989.859640 Eh
Sum of electronic and thermal Free Energies -989.918289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2931 6.1749 0.5739 6.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7213 -71.9209 -85.3518 -0.0829 -13.1601 7.4113

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