GENERAL INFO

Title: 000147961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 F 2 N 2 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: -1464.37634206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6694 -2.1527 5.1781 5.6476

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3502 -194.2939 -182.3681 12.3187 -31.5410 0.6456

JOB |

Energies

Energy Value Units
SCF Done: -1464.37633223 Eh
Zero-point correction 0.476935 Eh
Thermal correction to Energy 0.506131 Eh
Thermal correction to Enthalpy 0.507075 Eh
Thermal correction to Gibbs Free Energy 0.413269 Eh
Sum of electronic and zero-point Energies -1463.899397 Eh
Sum of electronic and thermal Energies -1463.870201 Eh
Sum of electronic and thermal Enthalpies -1463.869257 Eh
Sum of electronic and thermal Free Energies -1463.963063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 -2.2172 5.1467 5.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1541 -194.1810 -183.0336 12.4244 -30.7295 0.4868

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