GENERAL INFO

Title: 000280988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17F3N2O8
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: -1666.84391856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2763 3.9027 2.8151 5.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.3020 -168.7493 -173.8195 -20.1842 14.3532 6.2688

JOB |

Energies

Energy Value Units
SCF Done: -1666.84380750 Eh
Zero-point correction 0.334367 Eh
Thermal correction to Energy 0.361969 Eh
Thermal correction to Enthalpy 0.362913 Eh
Thermal correction to Gibbs Free Energy 0.270730 Eh
Sum of electronic and zero-point Energies -1666.509441 Eh
Sum of electronic and thermal Energies -1666.481839 Eh
Sum of electronic and thermal Enthalpies -1666.480895 Eh
Sum of electronic and thermal Free Energies -1666.573077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9231 4.4250 0.4631 5.3235

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.4355 -164.8106 -177.0083 17.4586 21.1029 -3.1731

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