GENERAL INFO

Title: 000081219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 26 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: -1725.33650430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0218 -0.0045 -1.2443 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6314 -187.0643 -166.3658 9.1674 -0.0462 0.2413

JOB |

Energies

Energy Value Units
SCF Done: -1725.33646315 Eh
Zero-point correction 0.442473 Eh
Thermal correction to Energy 0.468129 Eh
Thermal correction to Enthalpy 0.469073 Eh
Thermal correction to Gibbs Free Energy 0.381467 Eh
Sum of electronic and zero-point Energies -1724.893991 Eh
Sum of electronic and thermal Energies -1724.868334 Eh
Sum of electronic and thermal Enthalpies -1724.867390 Eh
Sum of electronic and thermal Free Energies -1724.954997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 1.2442 -0.0088 1.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4486 -166.3503 -185.2521 -0.0061 10.2561 0.0796

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