GENERAL INFO

Title: 000032534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 F 3 N 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: -1053.29785364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1621 2.0127 -0.8458 5.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4716 -128.5269 -131.3544 -5.8333 3.4267 -3.3453

JOB |

Energies

Energy Value Units
SCF Done: -1053.29770344 Eh
Zero-point correction 0.382160 Eh
Thermal correction to Energy 0.403720 Eh
Thermal correction to Enthalpy 0.404664 Eh
Thermal correction to Gibbs Free Energy 0.328763 Eh
Sum of electronic and zero-point Energies -1052.915543 Eh
Sum of electronic and thermal Energies -1052.893984 Eh
Sum of electronic and thermal Enthalpies -1052.893039 Eh
Sum of electronic and thermal Free Energies -1052.968940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2071 -2.0523 0.2934 5.6046

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1748 -125.9145 -133.5623 -6.0207 -0.1023 0.1076

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