GENERAL INFO

Title: 000111023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1783.05646932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3807 2.5087 -2.6187 3.6464

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8113 -199.0899 -206.1272 13.4403 -6.0092 -5.3447

JOB |

Energies

Energy Value Units
SCF Done: -1783.05648768 Eh
Zero-point correction 0.448204 Eh
Thermal correction to Energy 0.482828 Eh
Thermal correction to Enthalpy 0.483772 Eh
Thermal correction to Gibbs Free Energy 0.376353 Eh
Sum of electronic and zero-point Energies -1782.608283 Eh
Sum of electronic and thermal Energies -1782.573659 Eh
Sum of electronic and thermal Enthalpies -1782.572715 Eh
Sum of electronic and thermal Free Energies -1782.680135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7187 1.2730 2.9526 3.6458

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3008 -187.6863 -203.7082 17.9443 -9.8744 -5.6282

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