GENERAL INFO

Title: 000284460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11O4P
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: -1104.97270258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2487 -2.2164 -0.6949 3.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2361 -102.2398 -105.8973 7.4917 2.3728 -2.6514

JOB |

Energies

Energy Value Units
SCF Done: -1104.97270485 Eh
Zero-point correction 0.202701 Eh
Thermal correction to Energy 0.218289 Eh
Thermal correction to Enthalpy 0.219233 Eh
Thermal correction to Gibbs Free Energy 0.157218 Eh
Sum of electronic and zero-point Energies -1104.770004 Eh
Sum of electronic and thermal Energies -1104.754416 Eh
Sum of electronic and thermal Enthalpies -1104.753471 Eh
Sum of electronic and thermal Free Energies -1104.815487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2409 -2.2366 0.6542 3.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1450 -102.7552 -105.7912 -6.6857 1.6947 2.9363

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