GENERAL INFO

Title: 000198061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1251.07262771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1557 -4.2095 -1.1413 4.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7502 -161.5344 -163.4506 -4.1381 -6.4065 -1.5525

JOB |

Energies

Energy Value Units
SCF Done: -1251.07256294 Eh
Zero-point correction 0.469528 Eh
Thermal correction to Energy 0.495837 Eh
Thermal correction to Enthalpy 0.496781 Eh
Thermal correction to Gibbs Free Energy 0.407900 Eh
Sum of electronic and zero-point Energies -1250.603035 Eh
Sum of electronic and thermal Energies -1250.576726 Eh
Sum of electronic and thermal Enthalpies -1250.575782 Eh
Sum of electronic and thermal Free Energies -1250.664663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1485 4.2891 0.7941 4.3645

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6486 -161.9145 -163.2112 3.8064 5.8953 -1.6925

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