GENERAL INFO

Title: 000003822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 F 1 N 3 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: -1339.67078432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3968 -0.6899 0.4971 3.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7377 -166.2984 -175.3832 -18.8628 -13.6388 5.2603

JOB |

Energies

Energy Value Units
SCF Done: -1339.67066639 Eh
Zero-point correction 0.403710 Eh
Thermal correction to Energy 0.428673 Eh
Thermal correction to Enthalpy 0.429618 Eh
Thermal correction to Gibbs Free Energy 0.344496 Eh
Sum of electronic and zero-point Energies -1339.266956 Eh
Sum of electronic and thermal Energies -1339.241993 Eh
Sum of electronic and thermal Enthalpies -1339.241049 Eh
Sum of electronic and thermal Free Energies -1339.326171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3800 -0.8641 0.3044 3.5019

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2250 -177.5127 -164.1429 -0.0820 -23.4792 -2.6405

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