GENERAL INFO

Title: 000103706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 F 1 N 2 O 2
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: -1055.73274325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5568 1.2401 1.9103 2.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5678 -117.5921 -133.9154 -2.0753 -0.5347 6.8594

JOB |

Energies

Energy Value Units
SCF Done: -1055.73266889 Eh
Zero-point correction 0.334224 Eh
Thermal correction to Energy 0.354460 Eh
Thermal correction to Enthalpy 0.355404 Eh
Thermal correction to Gibbs Free Energy 0.283120 Eh
Sum of electronic and zero-point Energies -1055.398445 Eh
Sum of electronic and thermal Energies -1055.378209 Eh
Sum of electronic and thermal Enthalpies -1055.377265 Eh
Sum of electronic and thermal Free Energies -1055.449548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8009 -0.6288 2.1123 2.3450

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0705 -122.7879 -131.0764 -3.0360 6.4843 -6.0096

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