GENERAL INFO

Title: 000009491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 F 1 I 1 N 1 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: -898.334167218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9412 0.3681 0.6169 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1371 -136.2817 -134.6478 -5.5926 0.5115 -1.7150

JOB |

Energies

Energy Value Units
SCF Done: -898.334081848 Eh
Zero-point correction 0.313210 Eh
Thermal correction to Energy 0.332482 Eh
Thermal correction to Enthalpy 0.333427 Eh
Thermal correction to Gibbs Free Energy 0.261251 Eh
Sum of electronic and zero-point Energies -898.020871 Eh
Sum of electronic and thermal Energies -898.001599 Eh
Sum of electronic and thermal Enthalpies -898.000655 Eh
Sum of electronic and thermal Free Energies -898.072831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9890 -0.0635 0.4806 3.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2465 -134.7496 -134.1939 -4.3720 1.6689 -1.1432

Report data Creative Commons License
This HTML file Creative Commons License