GENERAL INFO

Title: 000286945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185212
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: -1224.65527138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4108 1.9408 -3.2295 4.0232

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1980 -128.2978 -130.7359 -6.0845 -0.5357 3.7572

JOB |

Energies

Energy Value Units
SCF Done: -1224.65526067 Eh
Zero-point correction 0.303278 Eh
Thermal correction to Energy 0.323551 Eh
Thermal correction to Enthalpy 0.324495 Eh
Thermal correction to Gibbs Free Energy 0.250292 Eh
Sum of electronic and zero-point Energies -1224.351982 Eh
Sum of electronic and thermal Energies -1224.331710 Eh
Sum of electronic and thermal Enthalpies -1224.330766 Eh
Sum of electronic and thermal Free Energies -1224.404968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2931 2.4550 -2.9135 4.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8844 -130.1021 -129.1600 -5.5107 -1.8458 3.9835

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