GENERAL INFO

Title: 000059327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 1 O 3
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: -1308.71761840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2790 -1.2099 -3.9267 4.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2194 -164.8149 -169.3251 6.0839 -4.0278 9.3898

JOB |

Energies

Energy Value Units
SCF Done: -1308.71762137 Eh
Zero-point correction 0.444236 Eh
Thermal correction to Energy 0.471619 Eh
Thermal correction to Enthalpy 0.472564 Eh
Thermal correction to Gibbs Free Energy 0.382291 Eh
Sum of electronic and zero-point Energies -1308.273385 Eh
Sum of electronic and thermal Energies -1308.246002 Eh
Sum of electronic and thermal Enthalpies -1308.245058 Eh
Sum of electronic and thermal Free Energies -1308.335330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5472 -1.0929 3.8634 4.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8589 -164.1929 -169.5481 -5.4502 -4.2942 -9.3230

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