GENERAL INFO

Title: 000142452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 17 F 2 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: -1426.10902618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6658 2.7594 -0.5646 2.8942

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7388 -149.6880 -162.0189 -2.7676 5.4908 -8.6935

JOB |

Energies

Energy Value Units
SCF Done: -1426.10894189 Eh
Zero-point correction 0.325614 Eh
Thermal correction to Energy 0.347795 Eh
Thermal correction to Enthalpy 0.348739 Eh
Thermal correction to Gibbs Free Energy 0.272553 Eh
Sum of electronic and zero-point Energies -1425.783328 Eh
Sum of electronic and thermal Energies -1425.761147 Eh
Sum of electronic and thermal Enthalpies -1425.760203 Eh
Sum of electronic and thermal Free Energies -1425.836389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0036 2.8819 -0.2743 2.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1678 -147.8482 -164.6565 -0.0360 3.5942 -5.7955

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