GENERAL INFO

Title: 000271441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C26H19P
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: -1341.96959908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0750 0.3404 1.1817 1.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1599 -149.8470 -156.9961 -0.0332 -2.2169 -0.3452

JOB |

Energies

Energy Value Units
SCF Done: -1341.96961931 Eh
Zero-point correction 0.360970 Eh
Thermal correction to Energy 0.382494 Eh
Thermal correction to Enthalpy 0.383438 Eh
Thermal correction to Gibbs Free Energy 0.307700 Eh
Sum of electronic and zero-point Energies -1341.608650 Eh
Sum of electronic and thermal Energies -1341.587125 Eh
Sum of electronic and thermal Enthalpies -1341.586181 Eh
Sum of electronic and thermal Free Energies -1341.661919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1067 0.2859 1.1934 1.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2752 -149.8462 -156.8652 0.0398 -2.4632 -0.0317

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