GENERAL INFO

Title: 000122392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 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: -1227.70417476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5150 -0.0574 -7.5372 7.5550

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4975 -130.4100 -159.8045 2.1812 -0.0904 -1.8872

JOB |

Energies

Energy Value Units
SCF Done: -1227.70423299 Eh
Zero-point correction 0.340088 Eh
Thermal correction to Energy 0.360915 Eh
Thermal correction to Enthalpy 0.361860 Eh
Thermal correction to Gibbs Free Energy 0.287943 Eh
Sum of electronic and zero-point Energies -1227.364145 Eh
Sum of electronic and thermal Energies -1227.343318 Eh
Sum of electronic and thermal Enthalpies -1227.342373 Eh
Sum of electronic and thermal Free Energies -1227.416290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2302 0.6251 -7.5243 7.5537

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7331 -133.0662 -159.5606 0.6375 -0.5585 -0.1977

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