GENERAL INFO

Title: 000057972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1085.52168382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6906 1.8986 0.7315 2.6454

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6755 -174.7091 -192.5758 -21.0353 -0.1923 7.6776

JOB |

Energies

Energy Value Units
SCF Done: -1085.52139492 Eh
Zero-point correction 0.336978 Eh
Thermal correction to Energy 0.366084 Eh
Thermal correction to Enthalpy 0.367029 Eh
Thermal correction to Gibbs Free Energy 0.270065 Eh
Sum of electronic and zero-point Energies -1085.184417 Eh
Sum of electronic and thermal Energies -1085.155311 Eh
Sum of electronic and thermal Enthalpies -1085.154366 Eh
Sum of electronic and thermal Free Energies -1085.251330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2896 -2.1308 0.8853 2.6433

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3336 -167.5625 -194.4321 -17.0205 3.2511 -10.6505

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