GENERAL INFO

Title: 000276745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19FN2O
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: -676.215916170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6919 1.6048 0.1975 2.3403

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3626 -93.9277 -84.2393 -4.1368 3.0267 -0.4041

JOB |

Energies

Energy Value Units
SCF Done: -676.215639861 Eh
Zero-point correction 0.285610 Eh
Thermal correction to Energy 0.300117 Eh
Thermal correction to Enthalpy 0.301062 Eh
Thermal correction to Gibbs Free Energy 0.243274 Eh
Sum of electronic and zero-point Energies -675.930030 Eh
Sum of electronic and thermal Energies -675.915523 Eh
Sum of electronic and thermal Enthalpies -675.914578 Eh
Sum of electronic and thermal Free Energies -675.972366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6608 -1.6486 -0.0086 2.3401

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3161 -93.9157 -84.4285 3.8513 -3.6154 0.8013

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