GENERAL INFO

Title: 000109206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 O 10 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: -1557.10662166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8854 0.3773 2.4782 3.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5342 -141.5121 -146.3872 23.4038 -7.2472 -1.8964

JOB |

Energies

Energy Value Units
SCF Done: -1557.10669074 Eh
Zero-point correction 0.248821 Eh
Thermal correction to Energy 0.272073 Eh
Thermal correction to Enthalpy 0.273017 Eh
Thermal correction to Gibbs Free Energy 0.195130 Eh
Sum of electronic and zero-point Energies -1556.857870 Eh
Sum of electronic and thermal Energies -1556.834618 Eh
Sum of electronic and thermal Enthalpies -1556.833674 Eh
Sum of electronic and thermal Free Energies -1556.911561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8404 -0.9620 2.3515 3.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8315 -139.9982 -145.3420 22.5725 10.6377 3.6315

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