GENERAL INFO

Title: 000153974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 2 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: -1217.37288878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3238 0.4833 -0.8540 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1788 -137.6530 -159.4882 -19.0832 0.2466 2.3929

JOB |

Energies

Energy Value Units
SCF Done: -1217.37293153 Eh
Zero-point correction 0.390882 Eh
Thermal correction to Energy 0.416304 Eh
Thermal correction to Enthalpy 0.417248 Eh
Thermal correction to Gibbs Free Energy 0.333497 Eh
Sum of electronic and zero-point Energies -1216.982050 Eh
Sum of electronic and thermal Energies -1216.956628 Eh
Sum of electronic and thermal Enthalpies -1216.955684 Eh
Sum of electronic and thermal Free Energies -1217.039434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3337 0.3975 0.8823 1.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2755 -138.7091 -159.7751 18.2366 1.1482 -1.3159

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