GENERAL INFO

Title: 000141369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -339.649227141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9142 -0.0003 0.0012 1.9142

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0690 -67.0112 -67.0136 -0.0047 0.0025 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -339.649211932 Eh
Zero-point correction 0.180450 Eh
Thermal correction to Energy 0.188953 Eh
Thermal correction to Enthalpy 0.189897 Eh
Thermal correction to Gibbs Free Energy 0.145318 Eh
Sum of electronic and zero-point Energies -339.468762 Eh
Sum of electronic and thermal Energies -339.460259 Eh
Sum of electronic and thermal Enthalpies -339.459315 Eh
Sum of electronic and thermal Free Energies -339.503894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9143 0.0009 -0.0002 1.9143

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2856 -67.0140 -67.0109 -0.0001 -0.0001 0.0009

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