GENERAL INFO

Title: 000248257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N2O3P
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: -1530.41980326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8359 -2.3446 2.8260 4.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.0510 -163.2540 -175.4151 -12.0903 -9.2504 2.9330

JOB |

Energies

Energy Value Units
SCF Done: -1530.41971696 Eh
Zero-point correction 0.469447 Eh
Thermal correction to Energy 0.495785 Eh
Thermal correction to Enthalpy 0.496729 Eh
Thermal correction to Gibbs Free Energy 0.411856 Eh
Sum of electronic and zero-point Energies -1529.950270 Eh
Sum of electronic and thermal Energies -1529.923932 Eh
Sum of electronic and thermal Enthalpies -1529.922988 Eh
Sum of electronic and thermal Free Energies -1530.007861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6619 -2.8311 2.4663 4.1061

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.8773 -164.9366 -173.6932 -12.4723 -10.4737 3.7708

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