GENERAL INFO

Title: 000057316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 23 F 1 N 2 O 1
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: -1173.24930581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4998 0.0388 -1.3614 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3747 -149.6699 -170.0220 16.3470 -23.6233 -2.5139

JOB |

Energies

Energy Value Units
SCF Done: -1173.24929387 Eh
Zero-point correction 0.402341 Eh
Thermal correction to Energy 0.426937 Eh
Thermal correction to Enthalpy 0.427881 Eh
Thermal correction to Gibbs Free Energy 0.343526 Eh
Sum of electronic and zero-point Energies -1172.846953 Eh
Sum of electronic and thermal Energies -1172.822357 Eh
Sum of electronic and thermal Enthalpies -1172.821413 Eh
Sum of electronic and thermal Free Energies -1172.905768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4149 0.1136 -1.4462 2.0264

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.4468 -149.9617 -172.9861 17.7673 -23.9159 -0.3873

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