GENERAL INFO

Title: 000089957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 I 1 N 1 O 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: -373.165431156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4949 -1.6501 0.0007 2.2265

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9904 -69.1300 -69.7718 4.1284 -0.0041 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -373.165442098 Eh
Zero-point correction 0.106952 Eh
Thermal correction to Energy 0.115833 Eh
Thermal correction to Enthalpy 0.116777 Eh
Thermal correction to Gibbs Free Energy 0.070629 Eh
Sum of electronic and zero-point Energies -373.058490 Eh
Sum of electronic and thermal Energies -373.049609 Eh
Sum of electronic and thermal Enthalpies -373.048665 Eh
Sum of electronic and thermal Free Energies -373.094813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1117 0.7086 0.0002 2.2274

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8092 -69.6005 -69.7730 -1.1256 0.0007 -0.0009

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