GENERAL INFO

Title: 000280814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17F3NO4P
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: -1500.53939644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6194 -0.4417 5.2294 6.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4870 -132.1126 -134.0244 -5.8906 0.1977 5.0795

JOB |

Energies

Energy Value Units
SCF Done: -1500.53937133 Eh
Zero-point correction 0.286935 Eh
Thermal correction to Energy 0.311913 Eh
Thermal correction to Enthalpy 0.312857 Eh
Thermal correction to Gibbs Free Energy 0.224844 Eh
Sum of electronic and zero-point Energies -1500.252437 Eh
Sum of electronic and thermal Energies -1500.227459 Eh
Sum of electronic and thermal Enthalpies -1500.226515 Eh
Sum of electronic and thermal Free Energies -1500.314527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7593 -2.2481 4.6022 6.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2185 -127.2031 -137.8165 -4.2430 -2.5285 0.1009

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