GENERAL INFO

Title: 000122056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 I 1 N 1 O 4
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: -945.875926730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 -3.0944 -0.5488 3.2205

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6307 -140.7266 -139.0635 3.9042 -10.5810 -0.5132

JOB |

Energies

Energy Value Units
SCF Done: -945.875868783 Eh
Zero-point correction 0.259742 Eh
Thermal correction to Energy 0.280361 Eh
Thermal correction to Enthalpy 0.281305 Eh
Thermal correction to Gibbs Free Energy 0.205112 Eh
Sum of electronic and zero-point Energies -945.616127 Eh
Sum of electronic and thermal Energies -945.595508 Eh
Sum of electronic and thermal Enthalpies -945.594563 Eh
Sum of electronic and thermal Free Energies -945.670756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1153 3.2074 0.2613 3.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5717 -135.8472 -139.5675 2.8053 9.4666 2.5511

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