GENERAL INFO

Title: 000285077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H20NO4P
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: -1012.78652847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7977 0.9231 -3.2516 3.4729

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5800 -92.9557 -99.0177 10.2637 -8.7772 1.9192

JOB |

Energies

Energy Value Units
SCF Done: -1012.78654207 Eh
Zero-point correction 0.284508 Eh
Thermal correction to Energy 0.304141 Eh
Thermal correction to Enthalpy 0.305085 Eh
Thermal correction to Gibbs Free Energy 0.232986 Eh
Sum of electronic and zero-point Energies -1012.502034 Eh
Sum of electronic and thermal Energies -1012.482401 Eh
Sum of electronic and thermal Enthalpies -1012.481457 Eh
Sum of electronic and thermal Free Energies -1012.553556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8042 0.8668 -3.2654 3.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8678 -92.5245 -99.5131 10.5734 -8.5867 1.9554

Report data Creative Commons License
This HTML file Creative Commons License