GENERAL INFO

Title: 000225000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19O8P
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: -1372.26868786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6708 -2.7106 0.8662 4.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8435 -102.8519 -116.7053 -0.5897 -3.0601 -8.7531

JOB |

Energies

Energy Value Units
SCF Done: -1372.26866193 Eh
Zero-point correction 0.299842 Eh
Thermal correction to Energy 0.324822 Eh
Thermal correction to Enthalpy 0.325766 Eh
Thermal correction to Gibbs Free Energy 0.241737 Eh
Sum of electronic and zero-point Energies -1371.968820 Eh
Sum of electronic and thermal Energies -1371.943840 Eh
Sum of electronic and thermal Enthalpies -1371.942895 Eh
Sum of electronic and thermal Free Energies -1372.026925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8257 4.2674 -0.1797 4.6450

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4165 -131.8801 -119.8266 -8.6188 4.9532 2.5439

Report data Creative Commons License
This HTML file Creative Commons License