GENERAL INFO

Title: 000016611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 F 1 N 2 O 3
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: -1208.16261203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 -0.4001 -2.2075 2.2855

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5389 -154.9466 -145.3075 -0.7824 -3.7608 -1.3444

JOB |

Energies

Energy Value Units
SCF Done: -1208.16260652 Eh
Zero-point correction 0.372319 Eh
Thermal correction to Energy 0.395085 Eh
Thermal correction to Enthalpy 0.396029 Eh
Thermal correction to Gibbs Free Energy 0.316105 Eh
Sum of electronic and zero-point Energies -1207.790287 Eh
Sum of electronic and thermal Energies -1207.767522 Eh
Sum of electronic and thermal Enthalpies -1207.766577 Eh
Sum of electronic and thermal Free Energies -1207.846502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3975 2.2020 0.4660 2.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7210 -147.4674 -152.7381 3.5423 0.5731 4.0401

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