GENERAL INFO

Title: 000049062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -899.536316645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6785 -1.6323 -0.0845 4.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8080 -132.0560 -132.3565 9.5954 2.1682 -1.2993

JOB |

Energies

Energy Value Units
SCF Done: -899.536264102 Eh
Zero-point correction 0.331619 Eh
Thermal correction to Energy 0.354303 Eh
Thermal correction to Enthalpy 0.355247 Eh
Thermal correction to Gibbs Free Energy 0.277020 Eh
Sum of electronic and zero-point Energies -899.204645 Eh
Sum of electronic and thermal Energies -899.181961 Eh
Sum of electronic and thermal Enthalpies -899.181017 Eh
Sum of electronic and thermal Free Energies -899.259244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2184 -2.6005 0.0514 4.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4573 -130.9253 -131.8507 8.4803 -0.0733 -1.0763

Report data Creative Commons License
This HTML file Creative Commons License