GENERAL INFO

Title: 000155079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -838.596049555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1679 1.3281 -3.1362 4.6514

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5894 -72.4307 -72.6881 0.9793 -1.8328 -3.2223

JOB |

Energies

Energy Value Units
SCF Done: -838.596059542 Eh
Zero-point correction 0.160967 Eh
Thermal correction to Energy 0.173910 Eh
Thermal correction to Enthalpy 0.174854 Eh
Thermal correction to Gibbs Free Energy 0.121037 Eh
Sum of electronic and zero-point Energies -838.435093 Eh
Sum of electronic and thermal Energies -838.422149 Eh
Sum of electronic and thermal Enthalpies -838.421205 Eh
Sum of electronic and thermal Free Energies -838.475023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0533 0.6382 3.4503 4.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5888 -74.4030 -71.2517 1.7360 -1.9219 1.9615

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