GENERAL INFO

Title: 000003415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 O 5 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: -756.720609000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7054 -2.2383 1.0431 2.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5501 -45.2633 -56.2020 -6.9913 -4.6739 -1.0419

JOB |

Energies

Energy Value Units
SCF Done: -756.720602291 Eh
Zero-point correction 0.053266 Eh
Thermal correction to Energy 0.062084 Eh
Thermal correction to Enthalpy 0.063028 Eh
Thermal correction to Gibbs Free Energy 0.019241 Eh
Sum of electronic and zero-point Energies -756.667337 Eh
Sum of electronic and thermal Energies -756.658519 Eh
Sum of electronic and thermal Enthalpies -756.657574 Eh
Sum of electronic and thermal Free Energies -756.701361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 -2.0045 -1.4182 2.5683

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4819 -45.9046 -55.3372 8.2565 -3.6526 2.6675

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