GENERAL INFO

Title: 000124546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 I 1 N 2 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: -776.918544118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7778 -0.1169 2.3577 5.3291

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8173 -127.1173 -124.1570 -14.6267 6.7880 -9.0598

JOB |

Energies

Energy Value Units
SCF Done: -776.918506782 Eh
Zero-point correction 0.287456 Eh
Thermal correction to Energy 0.306595 Eh
Thermal correction to Enthalpy 0.307539 Eh
Thermal correction to Gibbs Free Energy 0.235162 Eh
Sum of electronic and zero-point Energies -776.631051 Eh
Sum of electronic and thermal Energies -776.611912 Eh
Sum of electronic and thermal Enthalpies -776.610968 Eh
Sum of electronic and thermal Free Energies -776.683344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5007 -0.5026 2.8097 5.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4844 -117.6198 -127.8942 -16.8285 2.5646 8.8074

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