GENERAL INFO

Title: 000290671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H24N3OP
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: -1431.88347635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9526 3.1368 0.2780 4.3168

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0411 -172.2096 -162.3607 -4.1886 5.3465 6.5449

JOB |

Energies

Energy Value Units
SCF Done: -1431.88343692 Eh
Zero-point correction 0.412799 Eh
Thermal correction to Energy 0.437159 Eh
Thermal correction to Enthalpy 0.438103 Eh
Thermal correction to Gibbs Free Energy 0.355504 Eh
Sum of electronic and zero-point Energies -1431.470637 Eh
Sum of electronic and thermal Energies -1431.446278 Eh
Sum of electronic and thermal Enthalpies -1431.445334 Eh
Sum of electronic and thermal Free Energies -1431.527933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6023 1.9634 1.3410 4.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6988 -169.9511 -169.3762 -5.7293 -4.6443 -4.7284

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