GENERAL INFO

Title: 000191423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -948.418702091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6004 -1.4812 -1.8296 5.1677

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9827 -67.3541 -74.6586 -3.2210 -5.9547 -0.4438

JOB |

Energies

Energy Value Units
SCF Done: -948.418723637 Eh
Zero-point correction 0.118889 Eh
Thermal correction to Energy 0.131714 Eh
Thermal correction to Enthalpy 0.132658 Eh
Thermal correction to Gibbs Free Energy 0.079024 Eh
Sum of electronic and zero-point Energies -948.299834 Eh
Sum of electronic and thermal Energies -948.287009 Eh
Sum of electronic and thermal Enthalpies -948.286065 Eh
Sum of electronic and thermal Free Energies -948.339699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0533 2.5084 -1.9951 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0663 -67.9298 -74.7026 -0.5556 5.2593 1.0759

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