GENERAL INFO

Title: 000279491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22NO3P
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: -1357.47469609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2781 1.9284 4.3295 4.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5619 -142.7818 -149.1798 7.9972 -4.8808 -2.7709

JOB |

Energies

Energy Value Units
SCF Done: -1357.47464159 Eh
Zero-point correction 0.370345 Eh
Thermal correction to Energy 0.393269 Eh
Thermal correction to Enthalpy 0.394213 Eh
Thermal correction to Gibbs Free Energy 0.315464 Eh
Sum of electronic and zero-point Energies -1357.104297 Eh
Sum of electronic and thermal Energies -1357.081373 Eh
Sum of electronic and thermal Enthalpies -1357.080429 Eh
Sum of electronic and thermal Free Energies -1357.159178 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2421 2.3357 3.6903 4.9092

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3654 -143.5089 -150.0047 8.4801 -0.8137 -1.7424

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