GENERAL INFO

Title: 000028212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 I 1 N 3
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: -718.994120587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1625 -1.6235 -2.2850 7.6914

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1298 -121.3494 -122.5591 2.1319 0.4154 1.7150

JOB |

Energies

Energy Value Units
SCF Done: -718.994107313 Eh
Zero-point correction 0.294050 Eh
Thermal correction to Energy 0.312328 Eh
Thermal correction to Enthalpy 0.313272 Eh
Thermal correction to Gibbs Free Energy 0.243633 Eh
Sum of electronic and zero-point Energies -718.700058 Eh
Sum of electronic and thermal Energies -718.681779 Eh
Sum of electronic and thermal Enthalpies -718.680835 Eh
Sum of electronic and thermal Free Energies -718.750475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6716 -3.2958 -1.9444 7.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3859 -124.0083 -122.9739 0.4881 -2.7371 0.8156

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