GENERAL INFO

Title: 000015334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 F 1 N 5
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: -803.767430600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0191 5.3976 -0.0049 5.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9489 -111.7463 -102.6885 0.0752 -1.1724 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -803.767428838 Eh
Zero-point correction 0.310337 Eh
Thermal correction to Energy 0.329512 Eh
Thermal correction to Enthalpy 0.330456 Eh
Thermal correction to Gibbs Free Energy 0.261476 Eh
Sum of electronic and zero-point Energies -803.457092 Eh
Sum of electronic and thermal Energies -803.437917 Eh
Sum of electronic and thermal Enthalpies -803.436973 Eh
Sum of electronic and thermal Free Energies -803.505953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0060 -5.3976 -0.0003 5.3976

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9427 -112.3012 -102.6945 0.0208 1.1233 -0.0027

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