GENERAL INFO

Title: 000025410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 I 3 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: -1123.61183962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0091 -1.1533 -4.5394 4.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6849 -190.6121 -198.6785 0.1642 4.6533 9.5269

JOB |

Energies

Energy Value Units
SCF Done: -1123.61173276 Eh
Zero-point correction 0.342367 Eh
Thermal correction to Energy 0.371698 Eh
Thermal correction to Enthalpy 0.372642 Eh
Thermal correction to Gibbs Free Energy 0.272253 Eh
Sum of electronic and zero-point Energies -1123.269366 Eh
Sum of electronic and thermal Energies -1123.240035 Eh
Sum of electronic and thermal Enthalpies -1123.239091 Eh
Sum of electronic and thermal Free Energies -1123.339479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8417 1.6532 -4.4195 4.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1990 -186.8371 -203.0373 0.2743 1.1390 -11.6961

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