GENERAL INFO

Title: 000108649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 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: -1133.31762830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5225 6.1195 -2.2385 6.6915

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0681 -155.2712 -137.2291 15.2187 0.5925 -4.3557

JOB |

Energies

Energy Value Units
SCF Done: -1133.31751426 Eh
Zero-point correction 0.385180 Eh
Thermal correction to Energy 0.406562 Eh
Thermal correction to Enthalpy 0.407506 Eh
Thermal correction to Gibbs Free Energy 0.332889 Eh
Sum of electronic and zero-point Energies -1132.932334 Eh
Sum of electronic and thermal Energies -1132.910952 Eh
Sum of electronic and thermal Enthalpies -1132.910008 Eh
Sum of electronic and thermal Free Energies -1132.984625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5910 -6.4232 -0.9957 6.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6306 -153.6569 -139.1402 14.2407 -4.4920 6.6076

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