GENERAL INFO

Title: 000163876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1116.04448159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4899 0.4111 -4.1924 4.4682

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.4279 -165.2703 -128.2527 -9.1087 8.8320 -3.1854

JOB |

Energies

Energy Value Units
SCF Done: -1116.04442969 Eh
Zero-point correction 0.373163 Eh
Thermal correction to Energy 0.395586 Eh
Thermal correction to Enthalpy 0.396530 Eh
Thermal correction to Gibbs Free Energy 0.319269 Eh
Sum of electronic and zero-point Energies -1115.671267 Eh
Sum of electronic and thermal Energies -1115.648844 Eh
Sum of electronic and thermal Enthalpies -1115.647900 Eh
Sum of electronic and thermal Free Energies -1115.725161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6753 0.3887 4.1235 4.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6742 -163.4622 -127.5081 10.9530 7.5956 4.9716

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