GENERAL INFO

Title: 000250987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8HF14N3
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: -1865.65374098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0899 -1.7898 -2.7453 3.8869

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3443 -136.0284 -139.2577 4.8076 2.3562 4.9119

JOB |

Energies

Energy Value Units
SCF Done: -1865.65373492 Eh
Zero-point correction 0.107971 Eh
Thermal correction to Energy 0.131455 Eh
Thermal correction to Enthalpy 0.132400 Eh
Thermal correction to Gibbs Free Energy 0.051097 Eh
Sum of electronic and zero-point Energies -1865.545764 Eh
Sum of electronic and thermal Energies -1865.522280 Eh
Sum of electronic and thermal Enthalpies -1865.521335 Eh
Sum of electronic and thermal Free Energies -1865.602638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0716 -1.8531 -2.7169 3.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3255 -135.6024 -139.4936 5.0826 2.0893 5.0161

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