GENERAL INFO

Title: 000179327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 F 1 I 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: -969.904701913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0182 -3.4035 1.2105 5.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9975 -134.7220 -139.3978 -2.6091 1.9327 -9.4671

JOB |

Energies

Energy Value Units
SCF Done: -969.904685942 Eh
Zero-point correction 0.249611 Eh
Thermal correction to Energy 0.269005 Eh
Thermal correction to Enthalpy 0.269949 Eh
Thermal correction to Gibbs Free Energy 0.199667 Eh
Sum of electronic and zero-point Energies -969.655075 Eh
Sum of electronic and thermal Energies -969.635681 Eh
Sum of electronic and thermal Enthalpies -969.634736 Eh
Sum of electronic and thermal Free Energies -969.705019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4315 2.9658 0.8737 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3851 -132.5992 -139.5217 0.8409 0.1720 10.3260

Report data Creative Commons License
This HTML file Creative Commons License