GENERAL INFO

Title: 000040001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 I 3 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: -817.496276924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6221 2.0424 -3.3234 4.2246

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0904 -151.1016 -164.3945 2.8050 -7.6073 -5.6050

JOB |

Energies

Energy Value Units
SCF Done: -817.496275896 Eh
Zero-point correction 0.244662 Eh
Thermal correction to Energy 0.267836 Eh
Thermal correction to Enthalpy 0.268780 Eh
Thermal correction to Gibbs Free Energy 0.185770 Eh
Sum of electronic and zero-point Energies -817.251613 Eh
Sum of electronic and thermal Energies -817.228440 Eh
Sum of electronic and thermal Enthalpies -817.227496 Eh
Sum of electronic and thermal Free Energies -817.310506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2157 2.4356 -3.2283 4.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3012 -147.6432 -166.7981 1.4225 -5.0491 -6.3190

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