GENERAL INFO

Title: 000239502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9O3P
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: -876.417422484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8409 -1.0451 -1.1552 1.7703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6680 -76.9834 -79.2159 4.4081 4.2129 -0.6072

JOB |

Energies

Energy Value Units
SCF Done: -876.417440311 Eh
Zero-point correction 0.156233 Eh
Thermal correction to Energy 0.167398 Eh
Thermal correction to Enthalpy 0.168342 Eh
Thermal correction to Gibbs Free Energy 0.117451 Eh
Sum of electronic and zero-point Energies -876.261207 Eh
Sum of electronic and thermal Energies -876.250042 Eh
Sum of electronic and thermal Enthalpies -876.249098 Eh
Sum of electronic and thermal Free Energies -876.299989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7769 0.9449 1.2808 1.7711

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7718 -77.6603 -77.4362 -2.8096 -6.0400 -0.3747

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