GENERAL INFO

Title: 000063052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 F 1 N 1 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: -1270.92739164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5388 0.3633 -0.8773 6.6074

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.3425 -139.6004 -163.9327 0.8379 -33.1849 6.1469

JOB |

Energies

Energy Value Units
SCF Done: -1270.92737713 Eh
Zero-point correction 0.456084 Eh
Thermal correction to Energy 0.481826 Eh
Thermal correction to Enthalpy 0.482770 Eh
Thermal correction to Gibbs Free Energy 0.403683 Eh
Sum of electronic and zero-point Energies -1270.471293 Eh
Sum of electronic and thermal Energies -1270.445551 Eh
Sum of electronic and thermal Enthalpies -1270.444607 Eh
Sum of electronic and thermal Free Energies -1270.523695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5400 -0.2666 0.9055 6.6078

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.7188 -139.6551 -164.2458 -0.3248 33.6841 5.7732

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