GENERAL INFO

Title: 000006158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1007.42246816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5113 -0.2468 -1.9936 3.2159

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1696 -142.6459 -139.2534 -1.1123 -0.7726 5.7489

JOB |

Energies

Energy Value Units
SCF Done: -1007.42225522 Eh
Zero-point correction 0.439117 Eh
Thermal correction to Energy 0.459889 Eh
Thermal correction to Enthalpy 0.460834 Eh
Thermal correction to Gibbs Free Energy 0.388017 Eh
Sum of electronic and zero-point Energies -1006.983138 Eh
Sum of electronic and thermal Energies -1006.962366 Eh
Sum of electronic and thermal Enthalpies -1006.961422 Eh
Sum of electronic and thermal Free Energies -1007.034238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4642 -0.0328 2.0661 3.2160

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8286 -143.9624 -137.9312 1.0689 1.2633 5.1862

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