GENERAL INFO

Title: 000219074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13O3P
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: -840.698645904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7413 -2.2180 2.4131 3.3604

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7824 -70.6649 -82.6011 -3.0713 -3.2110 3.9264

JOB |

Energies

Energy Value Units
SCF Done: -840.698671787 Eh
Zero-point correction 0.191121 Eh
Thermal correction to Energy 0.203795 Eh
Thermal correction to Enthalpy 0.204740 Eh
Thermal correction to Gibbs Free Energy 0.151527 Eh
Sum of electronic and zero-point Energies -840.507551 Eh
Sum of electronic and thermal Energies -840.494876 Eh
Sum of electronic and thermal Enthalpies -840.493932 Eh
Sum of electronic and thermal Free Energies -840.547145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1857 2.0154 -2.4136 3.3606

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4208 -70.8553 -81.3063 3.2878 3.9742 3.0395

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