GENERAL INFO

Title: 000138099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -840.667465413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5342 -3.1816 -2.1029 4.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9280 -72.5183 -79.4209 -2.0963 -3.5553 -5.4785

JOB |

Energies

Energy Value Units
SCF Done: -840.667399270 Eh
Zero-point correction 0.187664 Eh
Thermal correction to Energy 0.203499 Eh
Thermal correction to Enthalpy 0.204443 Eh
Thermal correction to Gibbs Free Energy 0.141880 Eh
Sum of electronic and zero-point Energies -840.479736 Eh
Sum of electronic and thermal Energies -840.463901 Eh
Sum of electronic and thermal Enthalpies -840.462957 Eh
Sum of electronic and thermal Free Energies -840.525519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5923 1.8792 -3.2910 4.1106

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5823 -69.8154 -82.3116 -0.1910 4.0547 0.7022

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