GENERAL INFO

Title: 000015139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 F 1 N 2 O 2
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: -1173.47859818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2988 -0.1841 -2.4892 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3914 -139.7608 -157.3076 13.5840 1.9554 -0.3213

JOB |

Energies

Energy Value Units
SCF Done: -1173.47859649 Eh
Zero-point correction 0.418196 Eh
Thermal correction to Energy 0.441921 Eh
Thermal correction to Enthalpy 0.442865 Eh
Thermal correction to Gibbs Free Energy 0.362733 Eh
Sum of electronic and zero-point Energies -1173.060400 Eh
Sum of electronic and thermal Energies -1173.036676 Eh
Sum of electronic and thermal Enthalpies -1173.035731 Eh
Sum of electronic and thermal Free Energies -1173.115863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2900 -0.3754 -2.4688 2.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3156 -139.9867 -157.3703 13.7554 0.9757 -1.7017

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