GENERAL INFO

Title: 000194862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 F 1 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: -1235.72111359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0284 -0.6765 -0.6194 3.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9931 -170.3897 -176.4877 -11.4193 -2.0413 -5.5328

JOB |

Energies

Energy Value Units
SCF Done: -1235.72104760 Eh
Zero-point correction 0.468717 Eh
Thermal correction to Energy 0.496740 Eh
Thermal correction to Enthalpy 0.497684 Eh
Thermal correction to Gibbs Free Energy 0.405527 Eh
Sum of electronic and zero-point Energies -1235.252331 Eh
Sum of electronic and thermal Energies -1235.224308 Eh
Sum of electronic and thermal Enthalpies -1235.223363 Eh
Sum of electronic and thermal Free Energies -1235.315521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0052 -0.9833 -0.1165 3.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1606 -177.1864 -170.6074 -10.6670 3.4603 -4.9361

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