GENERAL INFO

Title: 000182600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1136.42323637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5823 1.5257 -2.3478 2.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6038 -156.8851 -148.7574 0.0500 -2.4065 -6.8485

JOB |

Energies

Energy Value Units
SCF Done: -1136.42312508 Eh
Zero-point correction 0.422299 Eh
Thermal correction to Energy 0.445296 Eh
Thermal correction to Enthalpy 0.446240 Eh
Thermal correction to Gibbs Free Energy 0.365303 Eh
Sum of electronic and zero-point Energies -1136.000826 Eh
Sum of electronic and thermal Energies -1135.977829 Eh
Sum of electronic and thermal Enthalpies -1135.976885 Eh
Sum of electronic and thermal Free Energies -1136.057822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 0.3606 2.7977 2.8602

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7624 -160.6925 -145.1240 0.6007 -0.9871 0.9136

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