GENERAL INFO

Title: 000293472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H26F6N2O
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: -1483.52906297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2846 4.3396 -3.4644 7.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.2098 -162.6175 -158.4837 6.4357 -12.6868 7.4242

JOB |

Energies

Energy Value Units
SCF Done: -1483.52895670 Eh
Zero-point correction 0.419841 Eh
Thermal correction to Energy 0.448093 Eh
Thermal correction to Enthalpy 0.449037 Eh
Thermal correction to Gibbs Free Energy 0.360688 Eh
Sum of electronic and zero-point Energies -1483.109116 Eh
Sum of electronic and thermal Energies -1483.080864 Eh
Sum of electronic and thermal Enthalpies -1483.079920 Eh
Sum of electronic and thermal Free Energies -1483.168269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5052 3.9198 1.8731 7.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1207 -160.4413 -153.0161 -9.8199 -9.3744 -0.9410

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