GENERAL INFO

Title: 000279450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21FN2O
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: -715.459745132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5499 -4.4300 -1.5969 4.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3801 -90.0482 -95.4129 17.4377 -2.1395 0.8266

JOB |

Energies

Energy Value Units
SCF Done: -715.459677654 Eh
Zero-point correction 0.312356 Eh
Thermal correction to Energy 0.329324 Eh
Thermal correction to Enthalpy 0.330269 Eh
Thermal correction to Gibbs Free Energy 0.265694 Eh
Sum of electronic and zero-point Energies -715.147321 Eh
Sum of electronic and thermal Energies -715.130353 Eh
Sum of electronic and thermal Enthalpies -715.129409 Eh
Sum of electronic and thermal Free Energies -715.193984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3863 4.7226 -0.5963 4.9578

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5648 -92.1498 -94.6703 -14.4205 10.0312 -1.5800

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