GENERAL INFO

Title: 000202205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 1 O 3 P 1
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: -1472.83062512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0055 -0.9407 2.7129 3.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3013 -164.5385 -153.7662 1.5510 1.3206 1.4443

JOB |

Energies

Energy Value Units
SCF Done: -1472.83035433 Eh
Zero-point correction 0.406853 Eh
Thermal correction to Energy 0.432579 Eh
Thermal correction to Enthalpy 0.433523 Eh
Thermal correction to Gibbs Free Energy 0.345861 Eh
Sum of electronic and zero-point Energies -1472.423502 Eh
Sum of electronic and thermal Energies -1472.397776 Eh
Sum of electronic and thermal Enthalpies -1472.396831 Eh
Sum of electronic and thermal Free Energies -1472.484493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1796 0.7992 2.6902 3.0442

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0546 -164.6369 -153.9176 -0.6221 -1.4601 -0.8199

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