GENERAL INFO

Title: 000197570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 14 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: -2592.34642477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0560 0.5713 -5.3785 5.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0575 -227.6705 -201.1017 -10.8918 16.2790 -1.5816

JOB |

Energies

Energy Value Units
SCF Done: -2592.34644080 Eh
Zero-point correction 0.421765 Eh
Thermal correction to Energy 0.459131 Eh
Thermal correction to Enthalpy 0.460075 Eh
Thermal correction to Gibbs Free Energy 0.351081 Eh
Sum of electronic and zero-point Energies -2591.924676 Eh
Sum of electronic and thermal Energies -2591.887310 Eh
Sum of electronic and thermal Enthalpies -2591.886366 Eh
Sum of electronic and thermal Free Energies -2591.995360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8956 4.0272 3.6976 5.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0770 -223.3747 -229.3873 -4.1472 -18.0636 -3.8702

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