GENERAL INFO

Title: 000136570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 O 3 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: -763.392777173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9905 -2.1089 3.7205 4.3898

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2438 -61.2170 -68.7708 0.8487 -3.3868 1.6682

JOB |

Energies

Energy Value Units
SCF Done: -763.392828717 Eh
Zero-point correction 0.156695 Eh
Thermal correction to Energy 0.169362 Eh
Thermal correction to Enthalpy 0.170306 Eh
Thermal correction to Gibbs Free Energy 0.116716 Eh
Sum of electronic and zero-point Energies -763.236134 Eh
Sum of electronic and thermal Energies -763.223467 Eh
Sum of electronic and thermal Enthalpies -763.222522 Eh
Sum of electronic and thermal Free Energies -763.276113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0376 2.3612 -3.5521 4.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0471 -60.4278 -69.7911 -1.3083 2.7451 1.8242

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