GENERAL INFO

Title: 000164749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 F 3 N 8
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: -932.389324142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5859 4.0359 1.5085 4.3482

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4048 -76.6259 -97.3351 -25.1920 -5.5496 5.6806

JOB |

Energies

Energy Value Units
SCF Done: -932.389322011 Eh
Zero-point correction 0.173370 Eh
Thermal correction to Energy 0.190944 Eh
Thermal correction to Enthalpy 0.191888 Eh
Thermal correction to Gibbs Free Energy 0.126668 Eh
Sum of electronic and zero-point Energies -932.215952 Eh
Sum of electronic and thermal Energies -932.198378 Eh
Sum of electronic and thermal Enthalpies -932.197434 Eh
Sum of electronic and thermal Free Energies -932.262654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 -4.3007 -0.0055 4.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-10.7169 -86.2690 -98.7059 6.9277 0.0578 0.0693

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