GENERAL INFO

Title: 000057968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 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: -1124.75783686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0413 -1.0256 -1.1892 1.8843

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9200 -189.8161 -204.6437 -18.1482 8.7552 -4.7242

JOB |

Energies

Energy Value Units
SCF Done: -1124.75787842 Eh
Zero-point correction 0.363644 Eh
Thermal correction to Energy 0.395111 Eh
Thermal correction to Enthalpy 0.396055 Eh
Thermal correction to Gibbs Free Energy 0.288445 Eh
Sum of electronic and zero-point Energies -1124.394235 Eh
Sum of electronic and thermal Energies -1124.362768 Eh
Sum of electronic and thermal Enthalpies -1124.361824 Eh
Sum of electronic and thermal Free Energies -1124.469433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0533 0.6765 -1.4092 1.8849

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0743 -186.4533 -206.2835 -22.9371 -3.1351 2.5128

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