GENERAL INFO

Title: 000059673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 F 1 N 3 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: -1076.35413635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3360 -3.6174 -1.5661 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7717 -143.1266 -127.7162 -4.0607 -5.6868 7.2774

JOB |

Energies

Energy Value Units
SCF Done: -1076.35415556 Eh
Zero-point correction 0.395328 Eh
Thermal correction to Energy 0.419530 Eh
Thermal correction to Enthalpy 0.420474 Eh
Thermal correction to Gibbs Free Energy 0.339402 Eh
Sum of electronic and zero-point Energies -1075.958827 Eh
Sum of electronic and thermal Energies -1075.934625 Eh
Sum of electronic and thermal Enthalpies -1075.933681 Eh
Sum of electronic and thermal Free Energies -1076.014754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7230 3.7198 0.7175 4.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3972 -138.0205 -131.1400 3.9332 3.0913 10.6780

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