GENERAL INFO

Title: 000280624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15O6P
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: -1143.48712817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2741 -1.3519 -3.4968 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3386 -106.5827 -98.0031 -1.6443 -0.9643 7.5224

JOB |

Energies

Energy Value Units
SCF Done: -1143.48710531 Eh
Zero-point correction 0.235808 Eh
Thermal correction to Energy 0.255208 Eh
Thermal correction to Enthalpy 0.256152 Eh
Thermal correction to Gibbs Free Energy 0.184771 Eh
Sum of electronic and zero-point Energies -1143.251297 Eh
Sum of electronic and thermal Energies -1143.231898 Eh
Sum of electronic and thermal Enthalpies -1143.230953 Eh
Sum of electronic and thermal Free Energies -1143.302334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7668 2.5276 2.4839 3.9598

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7405 -102.3208 -104.4719 0.3564 -3.1520 7.0146

Report data Creative Commons License
This HTML file Creative Commons License