GENERAL INFO

Title: 000131289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -794.427998073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0039 -1.7727 -0.3873 2.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4905 -128.1621 -126.7200 12.7330 -10.3418 1.7610

JOB |

Energies

Energy Value Units
SCF Done: -794.428014043 Eh
Zero-point correction 0.231826 Eh
Thermal correction to Energy 0.248779 Eh
Thermal correction to Enthalpy 0.249724 Eh
Thermal correction to Gibbs Free Energy 0.182688 Eh
Sum of electronic and zero-point Energies -794.196188 Eh
Sum of electronic and thermal Energies -794.179235 Eh
Sum of electronic and thermal Enthalpies -794.178290 Eh
Sum of electronic and thermal Free Energies -794.245326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9889 1.4700 1.0777 2.0737

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3346 -131.2685 -126.5690 -16.7266 -0.5980 1.6365

Report data Creative Commons License
This HTML file Creative Commons License