GENERAL INFO

Title: 000005379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1300.54069912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1917 5.0952 0.1063 8.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3272 -161.4081 -152.2495 -9.6971 2.0047 0.9135

JOB |

Energies

Energy Value Units
SCF Done: -1300.54079974 Eh
Zero-point correction 0.386167 Eh
Thermal correction to Energy 0.411790 Eh
Thermal correction to Enthalpy 0.412734 Eh
Thermal correction to Gibbs Free Energy 0.330306 Eh
Sum of electronic and zero-point Energies -1300.154633 Eh
Sum of electronic and thermal Energies -1300.129010 Eh
Sum of electronic and thermal Enthalpies -1300.128065 Eh
Sum of electronic and thermal Free Energies -1300.210494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1507 5.0540 0.9761 8.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3521 -161.1324 -153.1316 9.8421 4.3904 -3.0227

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