GENERAL INFO

Title: 000200336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 22 F 3 N 1 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: -1203.33532580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0461 3.4360 1.2139 4.7495

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5231 -162.7933 -138.6392 12.0538 3.8934 -5.0987

JOB |

Energies

Energy Value Units
SCF Done: -1203.33521853 Eh
Zero-point correction 0.376152 Eh
Thermal correction to Energy 0.398824 Eh
Thermal correction to Enthalpy 0.399768 Eh
Thermal correction to Gibbs Free Energy 0.318318 Eh
Sum of electronic and zero-point Energies -1202.959067 Eh
Sum of electronic and thermal Energies -1202.936395 Eh
Sum of electronic and thermal Enthalpies -1202.935451 Eh
Sum of electronic and thermal Free Energies -1203.016901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0793 2.1721 1.0942 4.7493

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8341 -151.8455 -138.3022 15.6421 4.7320 -2.6529

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