GENERAL INFO

Title: 000044470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 F 1 N 1 O 3
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: -1079.18812582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2780 -1.4447 1.4338 2.0543

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0765 -139.3420 -130.1347 4.6522 4.7555 2.1905

JOB |

Energies

Energy Value Units
SCF Done: -1079.18806075 Eh
Zero-point correction 0.391184 Eh
Thermal correction to Energy 0.412383 Eh
Thermal correction to Enthalpy 0.413327 Eh
Thermal correction to Gibbs Free Energy 0.338706 Eh
Sum of electronic and zero-point Energies -1078.796877 Eh
Sum of electronic and thermal Energies -1078.775678 Eh
Sum of electronic and thermal Enthalpies -1078.774733 Eh
Sum of electronic and thermal Free Energies -1078.849355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3065 -1.6020 1.2495 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4682 -139.4222 -129.5380 3.0683 4.6522 1.1811

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