GENERAL INFO

Title: 000030666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1193.33762889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3807 1.3373 -2.5345 3.1809

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8210 -143.3837 -150.9877 -4.7124 -8.7839 1.4826

JOB |

Energies

Energy Value Units
SCF Done: -1193.33760086 Eh
Zero-point correction 0.405177 Eh
Thermal correction to Energy 0.429834 Eh
Thermal correction to Enthalpy 0.430778 Eh
Thermal correction to Gibbs Free Energy 0.345958 Eh
Sum of electronic and zero-point Energies -1192.932424 Eh
Sum of electronic and thermal Energies -1192.907767 Eh
Sum of electronic and thermal Enthalpies -1192.906822 Eh
Sum of electronic and thermal Free Energies -1192.991643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1980 -2.8274 -0.8281 3.1805

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9367 -150.4242 -143.0485 -7.1280 6.3288 -0.2014

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