GENERAL INFO

Title: 000132537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 27 F 1 N 2 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: -1327.85050662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9467 -4.1799 -0.3652 4.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.2738 -194.0919 -166.6121 -24.1835 -0.0767 -0.4940

JOB |

Energies

Energy Value Units
SCF Done: -1327.85046129 Eh
Zero-point correction 0.472750 Eh
Thermal correction to Energy 0.499159 Eh
Thermal correction to Enthalpy 0.500103 Eh
Thermal correction to Gibbs Free Energy 0.413039 Eh
Sum of electronic and zero-point Energies -1327.377711 Eh
Sum of electronic and thermal Energies -1327.351302 Eh
Sum of electronic and thermal Enthalpies -1327.350358 Eh
Sum of electronic and thermal Free Energies -1327.437422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1013 -4.0526 -0.9281 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0376 -191.3896 -167.4124 -24.1336 -3.6283 -4.5269

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