GENERAL INFO

Title: 000065652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 26 F 1 N 3 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: -1418.17504854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1375 2.1627 -3.4150 6.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5473 -189.7095 -184.9725 3.9150 10.9186 0.9977

JOB |

Energies

Energy Value Units
SCF Done: -1418.17501692 Eh
Zero-point correction 0.459255 Eh
Thermal correction to Energy 0.487088 Eh
Thermal correction to Enthalpy 0.488032 Eh
Thermal correction to Gibbs Free Energy 0.395580 Eh
Sum of electronic and zero-point Energies -1417.715761 Eh
Sum of electronic and thermal Energies -1417.687929 Eh
Sum of electronic and thermal Enthalpies -1417.686984 Eh
Sum of electronic and thermal Free Energies -1417.779437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1254 3.2965 -2.3647 6.5367

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7645 -189.7083 -185.0088 -0.8590 11.6982 -0.9155

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