GENERAL INFO

Title: 000246282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11O5P
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: -1256.26751866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4576 0.1194 -0.6145 1.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8767 -107.6311 -133.8613 5.3463 2.8115 -8.4391

JOB |

Energies

Energy Value Units
SCF Done: -1256.26753655 Eh
Zero-point correction 0.220721 Eh
Thermal correction to Energy 0.238260 Eh
Thermal correction to Enthalpy 0.239204 Eh
Thermal correction to Gibbs Free Energy 0.175333 Eh
Sum of electronic and zero-point Energies -1256.046816 Eh
Sum of electronic and thermal Energies -1256.029277 Eh
Sum of electronic and thermal Enthalpies -1256.028333 Eh
Sum of electronic and thermal Free Energies -1256.092204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4725 0.1028 0.5815 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8011 -108.6392 -134.1400 -2.9923 -2.7930 -8.2106

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