GENERAL INFO

Title: 000262045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17O2P
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: -1224.67040641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3919 -1.4989 -2.0475 4.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0617 -127.0097 -136.8281 -5.1469 -2.1750 -9.5908

JOB |

Energies

Energy Value Units
SCF Done: -1224.67038495 Eh
Zero-point correction 0.303912 Eh
Thermal correction to Energy 0.323776 Eh
Thermal correction to Enthalpy 0.324720 Eh
Thermal correction to Gibbs Free Energy 0.252276 Eh
Sum of electronic and zero-point Energies -1224.366473 Eh
Sum of electronic and thermal Energies -1224.346609 Eh
Sum of electronic and thermal Enthalpies -1224.345665 Eh
Sum of electronic and thermal Free Energies -1224.418109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3813 1.3641 -2.1567 4.2362

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6126 -125.6973 -137.7110 -4.1338 1.9284 8.8585

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