GENERAL INFO

Title: 000263570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19FNO3P
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: -1379.35774661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1368 -0.9120 -4.1294 5.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5392 -136.1101 -141.7240 2.2671 -5.8135 5.7798

JOB |

Energies

Energy Value Units
SCF Done: -1379.35783791 Eh
Zero-point correction 0.326542 Eh
Thermal correction to Energy 0.349517 Eh
Thermal correction to Enthalpy 0.350462 Eh
Thermal correction to Gibbs Free Energy 0.271963 Eh
Sum of electronic and zero-point Energies -1379.031296 Eh
Sum of electronic and thermal Energies -1379.008320 Eh
Sum of electronic and thermal Enthalpies -1379.007376 Eh
Sum of electronic and thermal Free Energies -1379.085875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1619 -1.3979 3.9633 5.9146

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1778 -134.2981 -143.5573 -1.8180 -4.8024 -3.6943

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