GENERAL INFO

Title: 000051441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1246.24206875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5164 -2.2704 0.2867 3.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.3083 -175.2761 -160.7981 17.7500 -2.9830 -4.4043

JOB |

Energies

Energy Value Units
SCF Done: -1246.24207291 Eh
Zero-point correction 0.378665 Eh
Thermal correction to Energy 0.402283 Eh
Thermal correction to Enthalpy 0.403228 Eh
Thermal correction to Gibbs Free Energy 0.320858 Eh
Sum of electronic and zero-point Energies -1245.863408 Eh
Sum of electronic and thermal Energies -1245.839790 Eh
Sum of electronic and thermal Enthalpies -1245.838845 Eh
Sum of electronic and thermal Free Energies -1245.921215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3155 2.4690 0.3352 3.4014

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9974 -178.0098 -161.0080 18.0074 3.7263 3.7500

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