GENERAL INFO

Title: 000014174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -968.170570102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5013 -0.6424 -2.0924 2.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0630 -132.2444 -131.8789 3.2672 -0.3745 6.2127

JOB |

Energies

Energy Value Units
SCF Done: -968.170472500 Eh
Zero-point correction 0.410549 Eh
Thermal correction to Energy 0.430478 Eh
Thermal correction to Enthalpy 0.431422 Eh
Thermal correction to Gibbs Free Energy 0.361044 Eh
Sum of electronic and zero-point Energies -967.759923 Eh
Sum of electronic and thermal Energies -967.739994 Eh
Sum of electronic and thermal Enthalpies -967.739050 Eh
Sum of electronic and thermal Free Energies -967.809429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6653 -0.9363 1.8427 2.6543

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4113 -129.5081 -134.2838 -2.4214 -1.4163 -5.9652

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