GENERAL INFO

Title: 000148259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 O 5 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: -1026.72229401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4548 -1.4680 -2.3438 3.1249

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9261 -79.8018 -92.3293 -2.0737 -2.4180 0.1550

JOB |

Energies

Energy Value Units
SCF Done: -1026.72227073 Eh
Zero-point correction 0.161672 Eh
Thermal correction to Energy 0.176167 Eh
Thermal correction to Enthalpy 0.177111 Eh
Thermal correction to Gibbs Free Energy 0.118531 Eh
Sum of electronic and zero-point Energies -1026.560598 Eh
Sum of electronic and thermal Energies -1026.546104 Eh
Sum of electronic and thermal Enthalpies -1026.545160 Eh
Sum of electronic and thermal Free Energies -1026.603740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6675 2.0940 -1.6129 3.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5695 -80.5010 -90.7367 -1.8831 1.3569 4.2235

Report data Creative Commons License
This HTML file Creative Commons License