GENERAL INFO

Title: 000129523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 F 1 N 4
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: -555.785932466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5092 0.5532 1.4773 3.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6338 -65.0173 -68.8547 -13.8648 1.2292 -6.7091

JOB |

Energies

Energy Value Units
SCF Done: -555.785935756 Eh
Zero-point correction 0.222026 Eh
Thermal correction to Energy 0.235984 Eh
Thermal correction to Enthalpy 0.236928 Eh
Thermal correction to Gibbs Free Energy 0.180041 Eh
Sum of electronic and zero-point Energies -555.563910 Eh
Sum of electronic and thermal Energies -555.549952 Eh
Sum of electronic and thermal Enthalpies -555.549008 Eh
Sum of electronic and thermal Free Energies -555.605895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5269 0.5864 1.4213 3.8475

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.9592 -65.2602 -68.7270 -13.7515 1.3230 -6.4613

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