GENERAL INFO

Title: 000002939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 13 P 3
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: -2499.30711981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3329 1.5069 -4.8934 5.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6465 -175.6915 -194.5724 -20.3485 4.5990 -24.8572

JOB |

Energies

Energy Value Units
SCF Done: -2499.30717384 Eh
Zero-point correction 0.282196 Eh
Thermal correction to Energy 0.312654 Eh
Thermal correction to Enthalpy 0.313598 Eh
Thermal correction to Gibbs Free Energy 0.218654 Eh
Sum of electronic and zero-point Energies -2499.024978 Eh
Sum of electronic and thermal Energies -2498.994520 Eh
Sum of electronic and thermal Enthalpies -2498.993576 Eh
Sum of electronic and thermal Free Energies -2499.088519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6866 -4.2223 3.3145 5.6266

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6216 -148.7761 -209.3647 9.3141 7.5295 -2.0898

Report data Creative Commons License
This HTML file Creative Commons License