GENERAL INFO

Title: 000257848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N2O2P
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: -1298.34474400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1494 -0.7004 -3.4285 6.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2471 -144.6477 -139.3108 6.7765 11.7689 -3.8015

JOB |

Energies

Energy Value Units
SCF Done: -1298.34478771 Eh
Zero-point correction 0.354752 Eh
Thermal correction to Energy 0.376637 Eh
Thermal correction to Enthalpy 0.377582 Eh
Thermal correction to Gibbs Free Energy 0.301321 Eh
Sum of electronic and zero-point Energies -1297.990036 Eh
Sum of electronic and thermal Energies -1297.968150 Eh
Sum of electronic and thermal Enthalpies -1297.967206 Eh
Sum of electronic and thermal Free Energies -1298.043467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2660 2.8355 -1.7291 6.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9311 -137.0662 -148.0620 -7.1269 6.6204 1.1659

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