GENERAL INFO

Title: 000286669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21O2P
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: -1303.13908834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6659 1.3926 3.7870 4.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4402 -132.4809 -144.7509 -6.1108 1.5583 -2.6584

JOB |

Energies

Energy Value Units
SCF Done: -1303.13894532 Eh
Zero-point correction 0.359755 Eh
Thermal correction to Energy 0.381443 Eh
Thermal correction to Enthalpy 0.382387 Eh
Thermal correction to Gibbs Free Energy 0.305194 Eh
Sum of electronic and zero-point Energies -1302.779191 Eh
Sum of electronic and thermal Energies -1302.757502 Eh
Sum of electronic and thermal Enthalpies -1302.756558 Eh
Sum of electronic and thermal Free Energies -1302.833751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6805 -0.8052 -3.9509 4.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5846 -131.8348 -144.4949 6.0494 -0.5649 -0.5784

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