GENERAL INFO

Title: 000000083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -834.005092458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 1.2300 -1.0327 1.6391

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8559 -63.3730 -69.2684 -2.4306 7.0342 -1.6140

JOB |

Energies

Energy Value Units
SCF Done: -834.005108907 Eh
Zero-point correction 0.085316 Eh
Thermal correction to Energy 0.095950 Eh
Thermal correction to Enthalpy 0.096895 Eh
Thermal correction to Gibbs Free Energy 0.046538 Eh
Sum of electronic and zero-point Energies -833.919793 Eh
Sum of electronic and thermal Energies -833.909159 Eh
Sum of electronic and thermal Enthalpies -833.908214 Eh
Sum of electronic and thermal Free Energies -833.958571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2320 0.6302 -1.4953 1.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1851 -69.7946 -63.5097 5.6405 -2.7801 0.7644

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