GENERAL INFO

Title: 000119353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 I 1 N 1 O 1
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: -798.931947063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6988 1.8836 0.3329 2.0364

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0763 -126.5852 -132.7577 -3.4904 2.5871 -1.2188

JOB |

Energies

Energy Value Units
SCF Done: -798.931899256 Eh
Zero-point correction 0.306806 Eh
Thermal correction to Energy 0.324942 Eh
Thermal correction to Enthalpy 0.325886 Eh
Thermal correction to Gibbs Free Energy 0.258851 Eh
Sum of electronic and zero-point Energies -798.625093 Eh
Sum of electronic and thermal Energies -798.606958 Eh
Sum of electronic and thermal Enthalpies -798.606013 Eh
Sum of electronic and thermal Free Energies -798.673048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8142 1.7957 -0.5090 2.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6151 -127.4611 -133.5960 6.0422 1.1688 0.5900

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