GENERAL INFO

Title: 000244655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N2O2P
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: -1299.47845836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0232 -0.3146 2.4598 2.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3532 -135.1864 -142.6121 -3.2732 -5.5845 0.8729

JOB |

Energies

Energy Value Units
SCF Done: -1299.47838182 Eh
Zero-point correction 0.372250 Eh
Thermal correction to Energy 0.396076 Eh
Thermal correction to Enthalpy 0.397020 Eh
Thermal correction to Gibbs Free Energy 0.314355 Eh
Sum of electronic and zero-point Energies -1299.106132 Eh
Sum of electronic and thermal Energies -1299.082306 Eh
Sum of electronic and thermal Enthalpies -1299.081362 Eh
Sum of electronic and thermal Free Energies -1299.164027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3050 1.4348 1.9991 2.4795

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7868 -137.8601 -139.9032 -1.7635 4.6286 -3.8726

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