GENERAL INFO

Title: 000055242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 F 3 N 2 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: -1371.81529594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8494 -9.2537 0.1258 9.6833

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8678 -171.1691 -170.2080 11.2924 9.5999 -1.5115

JOB |

Energies

Energy Value Units
SCF Done: -1371.81525075 Eh
Zero-point correction 0.402099 Eh
Thermal correction to Energy 0.428459 Eh
Thermal correction to Enthalpy 0.429403 Eh
Thermal correction to Gibbs Free Energy 0.339138 Eh
Sum of electronic and zero-point Energies -1371.413152 Eh
Sum of electronic and thermal Energies -1371.386792 Eh
Sum of electronic and thermal Enthalpies -1371.385848 Eh
Sum of electronic and thermal Free Energies -1371.476113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9035 -9.1888 0.9551 9.6838

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3508 -170.5967 -170.3049 -11.4971 10.4283 1.7751

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