GENERAL INFO

Title: 000273044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H21F2N2OP
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: -1803.25169696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6574 -0.8033 -5.3756 7.8452

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3029 -201.3510 -197.6465 -5.7158 1.3125 2.7471

JOB |

Energies

Energy Value Units
SCF Done: -1803.25172631 Eh
Zero-point correction 0.410966 Eh
Thermal correction to Energy 0.441312 Eh
Thermal correction to Enthalpy 0.442256 Eh
Thermal correction to Gibbs Free Energy 0.345286 Eh
Sum of electronic and zero-point Energies -1802.840760 Eh
Sum of electronic and thermal Energies -1802.810415 Eh
Sum of electronic and thermal Enthalpies -1802.809470 Eh
Sum of electronic and thermal Free Energies -1802.906440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1882 1.9598 -5.5497 7.8459

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8020 -204.3532 -197.1472 -5.4255 -0.5317 -2.4437

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