GENERAL INFO

Title: 000018367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 F 1 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: -1118.22506038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4924 -0.4700 1.6840 1.8164

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0604 -147.9327 -144.4171 2.0958 -1.5809 -0.1476

JOB |

Energies

Energy Value Units
SCF Done: -1118.22497670 Eh
Zero-point correction 0.401949 Eh
Thermal correction to Energy 0.424975 Eh
Thermal correction to Enthalpy 0.425919 Eh
Thermal correction to Gibbs Free Energy 0.344367 Eh
Sum of electronic and zero-point Energies -1117.823028 Eh
Sum of electronic and thermal Energies -1117.800002 Eh
Sum of electronic and thermal Enthalpies -1117.799058 Eh
Sum of electronic and thermal Free Energies -1117.880610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4643 -0.3228 1.7258 1.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2988 -147.7631 -144.4922 0.1357 -1.7694 0.2120

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