GENERAL INFO

Title: 000138121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 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: -360.495574482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8097 0.0288 1.4092 2.2938

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7995 -70.1713 -77.3281 0.1342 8.0583 -0.1156

JOB |

Energies

Energy Value Units
SCF Done: -360.495595032 Eh
Zero-point correction 0.172647 Eh
Thermal correction to Energy 0.181884 Eh
Thermal correction to Enthalpy 0.182828 Eh
Thermal correction to Gibbs Free Energy 0.135336 Eh
Sum of electronic and zero-point Energies -360.322948 Eh
Sum of electronic and thermal Energies -360.313711 Eh
Sum of electronic and thermal Enthalpies -360.312767 Eh
Sum of electronic and thermal Free Energies -360.360259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9740 -0.0179 1.1684 2.2940

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8116 -70.1707 -75.0632 0.0492 -4.2198 0.0466

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