GENERAL INFO

Title: 000285304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H11O4P
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: -838.581342358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5054 -3.2800 -0.0257 5.5730

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6586 -68.6631 -69.6407 9.5354 -0.0527 -0.3637

JOB |

Energies

Energy Value Units
SCF Done: -838.581318355 Eh
Zero-point correction 0.163171 Eh
Thermal correction to Energy 0.174278 Eh
Thermal correction to Enthalpy 0.175222 Eh
Thermal correction to Gibbs Free Energy 0.127215 Eh
Sum of electronic and zero-point Energies -838.418148 Eh
Sum of electronic and thermal Energies -838.407041 Eh
Sum of electronic and thermal Enthalpies -838.406097 Eh
Sum of electronic and thermal Free Energies -838.454104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4296 3.3817 0.0041 5.5729

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0679 -69.2154 -69.6485 -9.1483 -0.0062 0.0000

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