GENERAL INFO

Title: 000133154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 I 1 N 2 O 7
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: -1344.36677986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3193 -0.9991 0.1546 2.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1076 -175.7119 -181.0757 8.7396 -23.5242 13.9197

JOB |

Energies

Energy Value Units
SCF Done: -1344.36673502 Eh
Zero-point correction 0.369534 Eh
Thermal correction to Energy 0.399258 Eh
Thermal correction to Enthalpy 0.400202 Eh
Thermal correction to Gibbs Free Energy 0.301447 Eh
Sum of electronic and zero-point Energies -1343.997201 Eh
Sum of electronic and thermal Energies -1343.967477 Eh
Sum of electronic and thermal Enthalpies -1343.966533 Eh
Sum of electronic and thermal Free Energies -1344.065288 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3191 -0.9440 -0.3638 2.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2392 -181.6173 -168.4295 -14.4983 -25.2436 -12.8041

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