GENERAL INFO

Title: 000121070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 I 1 N 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: -723.805510000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 -1.2936 1.5601 3.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5646 -122.3229 -132.0269 9.1137 -5.4805 0.5645

JOB |

Energies

Energy Value Units
SCF Done: -723.805474041 Eh
Zero-point correction 0.301975 Eh
Thermal correction to Energy 0.319775 Eh
Thermal correction to Enthalpy 0.320719 Eh
Thermal correction to Gibbs Free Energy 0.251674 Eh
Sum of electronic and zero-point Energies -723.503499 Eh
Sum of electronic and thermal Energies -723.485699 Eh
Sum of electronic and thermal Enthalpies -723.484755 Eh
Sum of electronic and thermal Free Energies -723.553800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1214 0.0060 1.0809 3.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1232 -117.2128 -130.7132 0.1051 1.7965 0.8656

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