GENERAL INFO

Title: 000135810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 3 N 1 O 10
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: -1726.30561203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8418 5.1166 -1.8783 6.6684

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3350 -190.2924 -177.2728 -16.3891 -0.1595 -2.9518

JOB |

Energies

Energy Value Units
SCF Done: -1726.30560348 Eh
Zero-point correction 0.361211 Eh
Thermal correction to Energy 0.393575 Eh
Thermal correction to Enthalpy 0.394519 Eh
Thermal correction to Gibbs Free Energy 0.289540 Eh
Sum of electronic and zero-point Energies -1725.944392 Eh
Sum of electronic and thermal Energies -1725.912029 Eh
Sum of electronic and thermal Enthalpies -1725.911085 Eh
Sum of electronic and thermal Free Energies -1726.016064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1271 -2.9979 3.0327 6.6687

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5190 -176.7380 -176.6002 22.4424 -2.8170 -0.8236

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