GENERAL INFO

Title: 000006152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 F 1 N 1 O 1
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: -1046.67529593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5296 0.2981 2.0344 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3717 -148.2979 -146.2291 1.8576 1.2759 5.4659

JOB |

Energies

Energy Value Units
SCF Done: -1046.67520601 Eh
Zero-point correction 0.466359 Eh
Thermal correction to Energy 0.489552 Eh
Thermal correction to Enthalpy 0.490496 Eh
Thermal correction to Gibbs Free Energy 0.410657 Eh
Sum of electronic and zero-point Energies -1046.208847 Eh
Sum of electronic and thermal Energies -1046.185654 Eh
Sum of electronic and thermal Enthalpies -1046.184710 Eh
Sum of electronic and thermal Free Energies -1046.264549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4439 0.3379 2.1302 3.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8571 -151.0744 -143.6043 1.4335 -2.4176 -4.0106

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