GENERAL INFO

Title: 000123847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 13 P 2
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: -2515.98045430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2304 -5.2190 0.0044 8.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9951 -284.6407 -214.2437 18.4923 -31.3985 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -2515.98033173 Eh
Zero-point correction 0.398812 Eh
Thermal correction to Energy 0.431524 Eh
Thermal correction to Enthalpy 0.432468 Eh
Thermal correction to Gibbs Free Energy 0.335997 Eh
Sum of electronic and zero-point Energies -2515.581520 Eh
Sum of electronic and thermal Energies -2515.548808 Eh
Sum of electronic and thermal Enthalpies -2515.547864 Eh
Sum of electronic and thermal Free Energies -2515.644335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8925 8.0109 -0.4276 8.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5506 -274.3198 -213.3970 -29.0690 28.9963 -10.5831

Report data Creative Commons License
This HTML file Creative Commons License