GENERAL INFO

Title: 000070673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1607.59349094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.0843 -0.0007 0.0843

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6653 -146.7301 -159.3915 -0.1062 6.9131 0.0760

JOB |

Energies

Energy Value Units
SCF Done: -1607.59346133 Eh
Zero-point correction 0.359546 Eh
Thermal correction to Energy 0.382951 Eh
Thermal correction to Enthalpy 0.383895 Eh
Thermal correction to Gibbs Free Energy 0.302005 Eh
Sum of electronic and zero-point Energies -1607.233916 Eh
Sum of electronic and thermal Energies -1607.210511 Eh
Sum of electronic and thermal Enthalpies -1607.209566 Eh
Sum of electronic and thermal Free Energies -1607.291456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0836 0.0006 -0.0007 0.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7324 -155.0303 -160.0297 0.0392 -0.0255 6.7093

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