GENERAL INFO

Title: 000052782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 3 N 1 O 2
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: -1317.77274948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6312 -3.3994 -1.3324 3.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9172 -160.0020 -161.9833 17.0046 -4.2987 -4.4948

JOB |

Energies

Energy Value Units
SCF Done: -1317.77278560 Eh
Zero-point correction 0.407241 Eh
Thermal correction to Energy 0.433885 Eh
Thermal correction to Enthalpy 0.434829 Eh
Thermal correction to Gibbs Free Energy 0.345271 Eh
Sum of electronic and zero-point Energies -1317.365544 Eh
Sum of electronic and thermal Energies -1317.338900 Eh
Sum of electronic and thermal Enthalpies -1317.337956 Eh
Sum of electronic and thermal Free Energies -1317.427515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5187 3.4372 -1.2828 3.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6013 -159.2967 -161.8521 17.6854 4.0549 4.2085

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