GENERAL INFO

Title: 000044474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 F 1 N 1 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: -1196.94976619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 0.8053 1.4960 1.7767

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4018 -155.1393 -153.3032 3.0871 -4.5692 -3.7675

JOB |

Energies

Energy Value Units
SCF Done: -1196.94970628 Eh
Zero-point correction 0.473265 Eh
Thermal correction to Energy 0.499219 Eh
Thermal correction to Enthalpy 0.500164 Eh
Thermal correction to Gibbs Free Energy 0.414215 Eh
Sum of electronic and zero-point Energies -1196.476441 Eh
Sum of electronic and thermal Energies -1196.450487 Eh
Sum of electronic and thermal Enthalpies -1196.449543 Eh
Sum of electronic and thermal Free Energies -1196.535491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4352 1.0590 1.3577 1.7760

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2375 -156.2749 -152.6401 1.3447 -6.3066 -3.4494

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