GENERAL INFO

Title: 000125653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 F 1 O 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: -1402.39469819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1558 -1.8219 2.8977 3.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0506 -147.2697 -164.8730 10.4286 -28.7769 8.6223

JOB |

Energies

Energy Value Units
SCF Done: -1402.39465836 Eh
Zero-point correction 0.354723 Eh
Thermal correction to Energy 0.377488 Eh
Thermal correction to Enthalpy 0.378433 Eh
Thermal correction to Gibbs Free Energy 0.298625 Eh
Sum of electronic and zero-point Energies -1402.039936 Eh
Sum of electronic and thermal Energies -1402.017170 Eh
Sum of electronic and thermal Enthalpies -1402.016226 Eh
Sum of electronic and thermal Free Energies -1402.096033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 -1.7010 -2.9529 3.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8641 -146.8850 -160.1484 -8.6188 -29.2063 -7.2743

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