GENERAL INFO

Title: 000132403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74750
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 F 3 N 2 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: -1221.79409496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6369 0.3264 2.9969 6.3924

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6856 -142.4616 -152.8542 6.7260 -5.1161 1.7661

JOB |

Energies

Energy Value Units
SCF Done: -1221.79411121 Eh
Zero-point correction 0.410591 Eh
Thermal correction to Energy 0.433070 Eh
Thermal correction to Enthalpy 0.434015 Eh
Thermal correction to Gibbs Free Energy 0.357115 Eh
Sum of electronic and zero-point Energies -1221.383520 Eh
Sum of electronic and thermal Energies -1221.361041 Eh
Sum of electronic and thermal Enthalpies -1221.360097 Eh
Sum of electronic and thermal Free Energies -1221.436997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7247 0.6102 2.7799 6.3931

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5725 -141.6486 -152.7477 4.4872 4.9378 -2.6214

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