GENERAL INFO

Title: 000124568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90709
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: -1026.68484384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2829 5.1663 2.6063 6.6528

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8948 -91.3922 -82.5345 -0.5406 -1.3754 -2.1258

JOB |

Energies

Energy Value Units
SCF Done: -1026.68482048 Eh
Zero-point correction 0.160365 Eh
Thermal correction to Energy 0.175525 Eh
Thermal correction to Enthalpy 0.176469 Eh
Thermal correction to Gibbs Free Energy 0.116078 Eh
Sum of electronic and zero-point Energies -1026.524455 Eh
Sum of electronic and thermal Energies -1026.509296 Eh
Sum of electronic and thermal Enthalpies -1026.508352 Eh
Sum of electronic and thermal Free Energies -1026.568743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3212 5.3930 -2.0362 6.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1036 -88.1951 -84.3002 -1.8234 1.7030 3.6663

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