GENERAL INFO

Title: 000282323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H27O3P
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: -1686.29226608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6619 1.7113 -5.8359 6.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6608 -185.9281 -193.1197 16.2992 -1.3595 1.7481

JOB |

Energies

Energy Value Units
SCF Done: -1686.29230021 Eh
Zero-point correction 0.476408 Eh
Thermal correction to Energy 0.506739 Eh
Thermal correction to Enthalpy 0.507683 Eh
Thermal correction to Gibbs Free Energy 0.410857 Eh
Sum of electronic and zero-point Energies -1685.815892 Eh
Sum of electronic and thermal Energies -1685.785561 Eh
Sum of electronic and thermal Enthalpies -1685.784617 Eh
Sum of electronic and thermal Free Energies -1685.881444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9070 2.1393 5.6151 6.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2313 -184.0146 -191.7580 -16.2154 -0.2663 -1.9187

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