GENERAL INFO

Title: 000034500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -969.709522883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4477 -2.5119 -1.9094 3.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3006 -183.1453 -182.4251 10.7123 -5.6075 -4.0544

JOB |

Energies

Energy Value Units
SCF Done: -969.709407263 Eh
Zero-point correction 0.268204 Eh
Thermal correction to Energy 0.293063 Eh
Thermal correction to Enthalpy 0.294007 Eh
Thermal correction to Gibbs Free Energy 0.206138 Eh
Sum of electronic and zero-point Energies -969.441203 Eh
Sum of electronic and thermal Energies -969.416345 Eh
Sum of electronic and thermal Enthalpies -969.415401 Eh
Sum of electronic and thermal Free Energies -969.503269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9707 -1.5983 -2.1374 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6334 -179.7723 -184.4367 15.1706 1.4114 -2.1160

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