GENERAL INFO

Title: 000074952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 P 2
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: -1646.83240502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1028 -0.1885 -1.9566 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5719 -163.6372 -165.6852 -7.0450 3.0103 2.6540

JOB |

Energies

Energy Value Units
SCF Done: -1646.83233840 Eh
Zero-point correction 0.386444 Eh
Thermal correction to Energy 0.411105 Eh
Thermal correction to Enthalpy 0.412049 Eh
Thermal correction to Gibbs Free Energy 0.326731 Eh
Sum of electronic and zero-point Energies -1646.445894 Eh
Sum of electronic and thermal Energies -1646.421233 Eh
Sum of electronic and thermal Enthalpies -1646.420289 Eh
Sum of electronic and thermal Free Energies -1646.505607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2393 -0.0571 1.9529 1.9683

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2326 -163.7593 -164.7567 7.5358 3.2179 -2.1411

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