GENERAL INFO

Title: 000271736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9O4P
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: -799.316047417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8354 0.0943 2.9272 3.4564

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9924 -65.6393 -66.4844 2.8873 -0.6165 0.7774

JOB |

Energies

Energy Value Units
SCF Done: -799.316074474 Eh
Zero-point correction 0.135884 Eh
Thermal correction to Energy 0.146703 Eh
Thermal correction to Enthalpy 0.147647 Eh
Thermal correction to Gibbs Free Energy 0.098635 Eh
Sum of electronic and zero-point Energies -799.180190 Eh
Sum of electronic and thermal Energies -799.169371 Eh
Sum of electronic and thermal Enthalpies -799.168427 Eh
Sum of electronic and thermal Free Energies -799.217440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7839 -2.8776 -0.6928 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7263 -65.1838 -66.8717 -0.1059 0.7816 -1.8716

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