GENERAL INFO

Title: 000280800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17FNO4P
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: -1262.95397686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9334 0.8253 4.4572 4.6281

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6421 -110.9160 -122.7994 -5.4635 1.7416 2.2939

JOB |

Energies

Energy Value Units
SCF Done: -1262.95395451 Eh
Zero-point correction 0.275234 Eh
Thermal correction to Energy 0.296385 Eh
Thermal correction to Enthalpy 0.297329 Eh
Thermal correction to Gibbs Free Energy 0.221477 Eh
Sum of electronic and zero-point Energies -1262.678721 Eh
Sum of electronic and thermal Energies -1262.657569 Eh
Sum of electronic and thermal Enthalpies -1262.656625 Eh
Sum of electronic and thermal Free Energies -1262.732477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0217 -0.8572 -4.4320 4.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0229 -110.1694 -123.7305 5.6343 -0.4755 1.5340

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