GENERAL INFO

Title: 000139479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 P 1
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: -1226.59773508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1178 -1.6800 0.1273 1.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4852 -134.1733 -146.8766 -0.4981 -4.5813 -9.8048

JOB |

Energies

Energy Value Units
SCF Done: -1226.59770825 Eh
Zero-point correction 0.320861 Eh
Thermal correction to Energy 0.340232 Eh
Thermal correction to Enthalpy 0.341176 Eh
Thermal correction to Gibbs Free Energy 0.271221 Eh
Sum of electronic and zero-point Energies -1226.276847 Eh
Sum of electronic and thermal Energies -1226.257476 Eh
Sum of electronic and thermal Enthalpies -1226.256532 Eh
Sum of electronic and thermal Free Energies -1226.326487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0129 1.6844 0.1173 1.6886

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0107 -131.3551 -149.9058 -0.1600 3.7783 -7.2510

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