GENERAL INFO

Title: 000265771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7O5P
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: -1063.57839174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6807 -0.8035 -1.9521 7.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5236 -99.8473 -97.8300 7.4144 -9.5566 3.4642

JOB |

Energies

Energy Value Units
SCF Done: -1063.57838718 Eh
Zero-point correction 0.146378 Eh
Thermal correction to Energy 0.159727 Eh
Thermal correction to Enthalpy 0.160672 Eh
Thermal correction to Gibbs Free Energy 0.106338 Eh
Sum of electronic and zero-point Energies -1063.432009 Eh
Sum of electronic and thermal Energies -1063.418660 Eh
Sum of electronic and thermal Enthalpies -1063.417716 Eh
Sum of electronic and thermal Free Energies -1063.472049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7183 -1.1316 1.6336 7.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7012 -98.8574 -97.7414 -6.8397 -9.7688 -3.2941

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