GENERAL INFO

Title: 000074267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 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: -1686.08605942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0225 -2.6529 0.0106 2.6530

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7248 -178.8081 -160.0291 0.0910 7.5931 0.0447

JOB |

Energies

Energy Value Units
SCF Done: -1686.08606554 Eh
Zero-point correction 0.414456 Eh
Thermal correction to Energy 0.438780 Eh
Thermal correction to Enthalpy 0.439724 Eh
Thermal correction to Gibbs Free Energy 0.355939 Eh
Sum of electronic and zero-point Energies -1685.671609 Eh
Sum of electronic and thermal Energies -1685.647286 Eh
Sum of electronic and thermal Enthalpies -1685.646342 Eh
Sum of electronic and thermal Free Energies -1685.730127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0072 0.0012 2.6536 2.6536

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4181 -161.3371 -178.0936 8.7442 -0.0421 0.0681

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