GENERAL INFO

Title: 000267616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21FN8O5
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: -1686.70561849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2150 -0.0528 1.0375 1.0608

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.3176 -181.3407 -187.6792 -18.1185 -18.5275 3.0134

JOB |

Energies

Energy Value Units
SCF Done: -1686.70548304 Eh
Zero-point correction 0.411370 Eh
Thermal correction to Energy 0.443351 Eh
Thermal correction to Enthalpy 0.444296 Eh
Thermal correction to Gibbs Free Energy 0.342686 Eh
Sum of electronic and zero-point Energies -1686.294113 Eh
Sum of electronic and thermal Energies -1686.262132 Eh
Sum of electronic and thermal Enthalpies -1686.261187 Eh
Sum of electronic and thermal Free Energies -1686.362797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3360 -0.5457 -0.8441 1.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.5005 -183.3445 -189.3045 25.6707 4.6340 -4.9781

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