GENERAL INFO

Title: 000006159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3840
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: -1007.41985112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6056 0.4901 1.8235 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1584 -145.6578 -136.1364 0.8220 -1.8701 -3.5489

JOB |

Energies

Energy Value Units
SCF Done: -1007.41983675 Eh
Zero-point correction 0.437547 Eh
Thermal correction to Energy 0.459884 Eh
Thermal correction to Enthalpy 0.460829 Eh
Thermal correction to Gibbs Free Energy 0.382258 Eh
Sum of electronic and zero-point Energies -1006.982290 Eh
Sum of electronic and thermal Energies -1006.959952 Eh
Sum of electronic and thermal Enthalpies -1006.959008 Eh
Sum of electronic and thermal Free Energies -1007.037579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5782 -0.5488 1.8457 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0779 -145.7675 -136.0937 0.6893 2.3364 3.4214

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