GENERAL INFO

Title: 000052113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 I 1 N 2 O 2
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: -693.788528524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4291 -3.3019 -1.0949 8.2032

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5314 -107.8164 -107.4016 0.9010 -1.7564 -4.5338

JOB |

Energies

Energy Value Units
SCF Done: -693.788661826 Eh
Zero-point correction 0.152589 Eh
Thermal correction to Energy 0.168504 Eh
Thermal correction to Enthalpy 0.169448 Eh
Thermal correction to Gibbs Free Energy 0.106626 Eh
Sum of electronic and zero-point Energies -693.636073 Eh
Sum of electronic and thermal Energies -693.620158 Eh
Sum of electronic and thermal Enthalpies -693.619214 Eh
Sum of electronic and thermal Free Energies -693.682036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1013 0.5275 1.1787 8.2035

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0694 -107.8677 -108.8012 3.3523 -0.1109 5.3557

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