GENERAL INFO

Title: 000265587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17N2O5P
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: -1178.81643808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7996 8.5551 -2.1582 9.6065

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3184 -118.7196 -108.9152 -10.6435 2.4743 -0.5498

JOB |

Energies

Energy Value Units
SCF Done: -1178.81641609 Eh
Zero-point correction 0.269531 Eh
Thermal correction to Energy 0.287748 Eh
Thermal correction to Enthalpy 0.288692 Eh
Thermal correction to Gibbs Free Energy 0.220933 Eh
Sum of electronic and zero-point Energies -1178.546885 Eh
Sum of electronic and thermal Energies -1178.528668 Eh
Sum of electronic and thermal Enthalpies -1178.527724 Eh
Sum of electronic and thermal Free Energies -1178.595483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8294 8.3137 -2.9168 9.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4807 -117.4312 -109.1770 -10.2099 3.6460 0.5110

Report data Creative Commons License
This HTML file Creative Commons License