GENERAL INFO

Title: 000252450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154289
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: -1335.21683787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4705 -3.7491 3.5318 5.1721

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9822 -114.2229 -152.5499 -1.4951 -7.1423 6.4531

JOB |

Energies

Energy Value Units
SCF Done: -1335.21686970 Eh
Zero-point correction 0.336790 Eh
Thermal correction to Energy 0.359206 Eh
Thermal correction to Enthalpy 0.360151 Eh
Thermal correction to Gibbs Free Energy 0.281364 Eh
Sum of electronic and zero-point Energies -1334.880080 Eh
Sum of electronic and thermal Energies -1334.857663 Eh
Sum of electronic and thermal Enthalpies -1334.856719 Eh
Sum of electronic and thermal Free Energies -1334.935506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7622 -2.3757 -2.6374 5.1724

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2105 -141.1888 -149.2136 7.7028 -15.1413 0.9021

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