GENERAL INFO

Title: 000078789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 20 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: -1683.62441315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0292 -0.8871 -0.1566 0.9012

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6459 -160.6383 -173.9907 -9.9812 0.3070 4.2880

JOB |

Energies

Energy Value Units
SCF Done: -1683.62441516 Eh
Zero-point correction 0.368166 Eh
Thermal correction to Energy 0.391198 Eh
Thermal correction to Enthalpy 0.392142 Eh
Thermal correction to Gibbs Free Energy 0.311140 Eh
Sum of electronic and zero-point Energies -1683.256249 Eh
Sum of electronic and thermal Energies -1683.233217 Eh
Sum of electronic and thermal Enthalpies -1683.232273 Eh
Sum of electronic and thermal Free Energies -1683.313275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 0.8880 0.1499 0.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4415 -160.6216 -174.0668 9.8057 0.0789 4.3674

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