GENERAL INFO

Title: 000079183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: -764.625315959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2819 -2.4191 3.7721 4.4900

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5673 -62.1622 -68.4396 0.0865 5.9798 5.1710

JOB |

Energies

Energy Value Units
SCF Done: -764.625332049 Eh
Zero-point correction 0.179941 Eh
Thermal correction to Energy 0.192264 Eh
Thermal correction to Enthalpy 0.193208 Eh
Thermal correction to Gibbs Free Energy 0.141045 Eh
Sum of electronic and zero-point Energies -764.445391 Eh
Sum of electronic and thermal Energies -764.433068 Eh
Sum of electronic and thermal Enthalpies -764.432124 Eh
Sum of electronic and thermal Free Energies -764.484288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 1.7281 -4.1256 4.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1661 -60.0469 -71.0547 -0.5407 -5.9789 2.4683

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