GENERAL INFO

Title: 000155052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 F 1 N 6 O 5
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: -1730.69005691 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4018 12.1426 -2.0813 12.7807

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.7633 -243.7906 -200.9975 -43.0924 8.4273 -17.6221

JOB |

Energies

Energy Value Units
SCF Done: -1730.69011890 Eh
Zero-point correction 0.446144 Eh
Thermal correction to Energy 0.478616 Eh
Thermal correction to Enthalpy 0.479560 Eh
Thermal correction to Gibbs Free Energy 0.379071 Eh
Sum of electronic and zero-point Energies -1730.243975 Eh
Sum of electronic and thermal Energies -1730.211503 Eh
Sum of electronic and thermal Enthalpies -1730.210559 Eh
Sum of electronic and thermal Free Energies -1730.311048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7917 11.9827 3.4619 12.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9205 -220.7573 -223.2552 -40.7218 -12.0257 -27.9275

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