GENERAL INFO

Title: 000133975
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 21 F 3 N 4 O 6
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: -1932.81713736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7200 -0.9632 -5.0685 7.7029

Quadrupole moment

XX YY ZZ XY XZ YZ
-273.2176 -219.0922 -224.2312 35.0985 -3.6339 5.6578

JOB |

Energies

Energy Value Units
SCF Done: -1932.81707778 Eh
Zero-point correction 0.425768 Eh
Thermal correction to Energy 0.461715 Eh
Thermal correction to Enthalpy 0.462659 Eh
Thermal correction to Gibbs Free Energy 0.347575 Eh
Sum of electronic and zero-point Energies -1932.391309 Eh
Sum of electronic and thermal Energies -1932.355363 Eh
Sum of electronic and thermal Enthalpies -1932.354419 Eh
Sum of electronic and thermal Free Energies -1932.469503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9533 0.2759 4.8812 7.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.2846 -218.6676 -220.2298 -32.7149 -0.8249 -7.7574

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