GENERAL INFO

Title: 000257850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19N2O2P
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: -1335.21135785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3789 1.0698 5.8399 8.0113

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2589 -141.7146 -155.5441 -8.4373 -26.0101 -11.4198

JOB |

Energies

Energy Value Units
SCF Done: -1335.21137743 Eh
Zero-point correction 0.338974 Eh
Thermal correction to Energy 0.360190 Eh
Thermal correction to Enthalpy 0.361134 Eh
Thermal correction to Gibbs Free Energy 0.286284 Eh
Sum of electronic and zero-point Energies -1334.872404 Eh
Sum of electronic and thermal Energies -1334.851188 Eh
Sum of electronic and thermal Enthalpies -1334.850244 Eh
Sum of electronic and thermal Free Energies -1334.925093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3844 -1.9942 -5.5864 8.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3787 -134.9795 -161.5293 -5.1930 -24.2619 0.1397

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