GENERAL INFO

Title: 000234748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11O3P
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: -763.451127899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 0.6036 1.0433 1.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4083 -68.7663 -59.7369 0.4424 -4.4915 -1.2214

JOB |

Energies

Energy Value Units
SCF Done: -763.451146248 Eh
Zero-point correction 0.160014 Eh
Thermal correction to Energy 0.170950 Eh
Thermal correction to Enthalpy 0.171894 Eh
Thermal correction to Gibbs Free Energy 0.122499 Eh
Sum of electronic and zero-point Energies -763.291132 Eh
Sum of electronic and thermal Energies -763.280196 Eh
Sum of electronic and thermal Enthalpies -763.279252 Eh
Sum of electronic and thermal Free Energies -763.328647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2282 1.1355 0.3698 1.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6440 -64.4200 -63.0596 -4.0226 -2.7293 4.4148

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