GENERAL INFO

Title: 000197331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 F 1 N 3 O 4
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: -1379.03760070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2006 -5.7921 -2.3471 10.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.4859 -173.6721 -166.1998 -5.2294 6.3511 0.1968

JOB |

Energies

Energy Value Units
SCF Done: -1379.03755970 Eh
Zero-point correction 0.440684 Eh
Thermal correction to Energy 0.469687 Eh
Thermal correction to Enthalpy 0.470631 Eh
Thermal correction to Gibbs Free Energy 0.379631 Eh
Sum of electronic and zero-point Energies -1378.596876 Eh
Sum of electronic and thermal Energies -1378.567873 Eh
Sum of electronic and thermal Enthalpies -1378.566929 Eh
Sum of electronic and thermal Free Energies -1378.657928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2890 5.1432 3.3378 10.3103

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0318 -173.7407 -167.1006 7.2921 -3.9875 -1.8862

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