GENERAL INFO

Title: 000002685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 3 N 4 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: -1783.96539685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2486 4.6600 -3.2203 11.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.6103 -166.2651 -214.1744 -2.1927 -34.4447 -5.0011

JOB |

Energies

Energy Value Units
SCF Done: -1783.96544286 Eh
Zero-point correction 0.458401 Eh
Thermal correction to Energy 0.492160 Eh
Thermal correction to Enthalpy 0.493104 Eh
Thermal correction to Gibbs Free Energy 0.389842 Eh
Sum of electronic and zero-point Energies -1783.507042 Eh
Sum of electronic and thermal Energies -1783.473283 Eh
Sum of electronic and thermal Enthalpies -1783.472339 Eh
Sum of electronic and thermal Free Energies -1783.575601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2000 8.3421 0.5596 11.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2687 -173.4311 -200.4941 -14.8675 -33.4847 -12.5787

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