GENERAL INFO

Title: 000058640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -1159.21647459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2410 0.3763 0.1447 0.4697

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3597 -180.5630 -204.4639 -10.5719 -18.0457 16.6480

JOB |

Energies

Energy Value Units
SCF Done: -1159.21618281 Eh
Zero-point correction 0.303205 Eh
Thermal correction to Energy 0.332061 Eh
Thermal correction to Enthalpy 0.333005 Eh
Thermal correction to Gibbs Free Energy 0.233358 Eh
Sum of electronic and zero-point Energies -1158.912978 Eh
Sum of electronic and thermal Energies -1158.884122 Eh
Sum of electronic and thermal Enthalpies -1158.883178 Eh
Sum of electronic and thermal Free Energies -1158.982825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2605 -0.3603 -0.1548 0.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.4542 -178.2559 -206.7363 12.2449 14.1124 16.8780

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