GENERAL INFO

Title: 000077647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55682
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: -360.502763027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 -0.0009 0.0536 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7805 -67.6406 -78.6616 -0.0032 0.1639 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -360.502762968 Eh
Zero-point correction 0.169908 Eh
Thermal correction to Energy 0.181028 Eh
Thermal correction to Enthalpy 0.181972 Eh
Thermal correction to Gibbs Free Energy 0.131631 Eh
Sum of electronic and zero-point Energies -360.332855 Eh
Sum of electronic and thermal Energies -360.321735 Eh
Sum of electronic and thermal Enthalpies -360.320791 Eh
Sum of electronic and thermal Free Energies -360.371132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9462 -0.0009 0.0609 1.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0264 -67.6406 -78.6605 -0.0041 0.2573 -0.0001

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