GENERAL INFO

Title: 000121087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 F 1 N 2 O 2
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: -1135.40106646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1177 -0.3312 1.2887 1.7377

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0703 -145.9588 -147.7269 -6.1719 4.8556 1.0705

JOB |

Energies

Energy Value Units
SCF Done: -1135.40110901 Eh
Zero-point correction 0.412182 Eh
Thermal correction to Energy 0.436530 Eh
Thermal correction to Enthalpy 0.437474 Eh
Thermal correction to Gibbs Free Energy 0.355207 Eh
Sum of electronic and zero-point Energies -1134.988927 Eh
Sum of electronic and thermal Energies -1134.964579 Eh
Sum of electronic and thermal Enthalpies -1134.963635 Eh
Sum of electronic and thermal Free Energies -1135.045902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1214 0.9003 -0.9750 1.7374

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0713 -146.1749 -147.5815 -1.0431 7.7537 1.0950

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