GENERAL INFO

Title: 000133074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 F 1 N 1 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: -1231.42106558 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1197 -2.3810 -0.7756 2.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0731 -168.7754 -152.8430 -15.2772 -8.7632 2.8778

JOB |

Energies

Energy Value Units
SCF Done: -1231.42100506 Eh
Zero-point correction 0.413930 Eh
Thermal correction to Energy 0.437222 Eh
Thermal correction to Enthalpy 0.438167 Eh
Thermal correction to Gibbs Free Energy 0.358191 Eh
Sum of electronic and zero-point Energies -1231.007075 Eh
Sum of electronic and thermal Energies -1230.983783 Eh
Sum of electronic and thermal Enthalpies -1230.982839 Eh
Sum of electronic and thermal Free Energies -1231.062814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8314 -1.9878 0.4628 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2966 -174.1174 -153.8337 5.3774 -7.8613 -2.5744

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