GENERAL INFO

Title: 000146779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 I 2 N 1 O 5
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: -1109.14441370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2090 -3.5388 0.5674 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7341 -195.3382 -173.2374 -8.4244 -13.3856 -6.4989

JOB |

Energies

Energy Value Units
SCF Done: -1109.14451599 Eh
Zero-point correction 0.285135 Eh
Thermal correction to Energy 0.311135 Eh
Thermal correction to Enthalpy 0.312079 Eh
Thermal correction to Gibbs Free Energy 0.222613 Eh
Sum of electronic and zero-point Energies -1108.859381 Eh
Sum of electronic and thermal Energies -1108.833381 Eh
Sum of electronic and thermal Enthalpies -1108.832437 Eh
Sum of electronic and thermal Free Energies -1108.921903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2501 2.3069 -2.7093 4.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5479 -174.8493 -197.9940 6.2716 15.7257 8.8400

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