GENERAL INFO

Title: 000058646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 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: -1198.47488465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8656 -3.1544 0.8147 3.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.3091 -196.3071 -202.2404 8.5947 -18.2248 -2.7229

JOB |

Energies

Energy Value Units
SCF Done: -1198.47463139 Eh
Zero-point correction 0.330414 Eh
Thermal correction to Energy 0.361074 Eh
Thermal correction to Enthalpy 0.362018 Eh
Thermal correction to Gibbs Free Energy 0.257930 Eh
Sum of electronic and zero-point Energies -1198.144217 Eh
Sum of electronic and thermal Energies -1198.113558 Eh
Sum of electronic and thermal Enthalpies -1198.112613 Eh
Sum of electronic and thermal Free Energies -1198.216702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7542 2.5069 2.1254 3.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8428 -198.1784 -203.8359 -0.9574 14.2677 4.6492

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