GENERAL INFO

Title: 000242183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26N5O3P
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: -1692.68435382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3094 3.6621 0.8954 3.9909

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8827 -197.9122 -174.0099 0.1674 2.6166 -6.5497

JOB |

Energies

Energy Value Units
SCF Done: -1692.68419185 Eh
Zero-point correction 0.451086 Eh
Thermal correction to Energy 0.480110 Eh
Thermal correction to Enthalpy 0.481054 Eh
Thermal correction to Gibbs Free Energy 0.385063 Eh
Sum of electronic and zero-point Energies -1692.233106 Eh
Sum of electronic and thermal Energies -1692.204082 Eh
Sum of electronic and thermal Enthalpies -1692.203138 Eh
Sum of electronic and thermal Free Energies -1692.299128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 2.9900 -2.2777 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0830 -186.1349 -182.9247 2.0545 3.8420 13.3330

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