GENERAL INFO

Title: 000013134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 7 O 4 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: -722.010598505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4393 -2.5276 -3.1400 4.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5753 -46.5666 -54.0220 -0.1693 0.6173 -6.5927

JOB |

Energies

Energy Value Units
SCF Done: -722.010561271 Eh
Zero-point correction 0.099939 Eh
Thermal correction to Energy 0.110164 Eh
Thermal correction to Enthalpy 0.111108 Eh
Thermal correction to Gibbs Free Energy 0.064042 Eh
Sum of electronic and zero-point Energies -721.910622 Eh
Sum of electronic and thermal Energies -721.900398 Eh
Sum of electronic and thermal Enthalpies -721.899453 Eh
Sum of electronic and thermal Free Energies -721.946519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4214 2.9070 2.7952 4.0548

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4784 -48.5368 -51.4968 -0.2499 -1.0407 -7.0124

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