GENERAL INFO

Title: 000126367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 I 1 N 2 O 5
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: -997.828685816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6443 -0.9167 0.9493 1.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9089 -143.7275 -143.4443 8.8702 -6.2790 -9.3644

JOB |

Energies

Energy Value Units
SCF Done: -997.828686728 Eh
Zero-point correction 0.224950 Eh
Thermal correction to Energy 0.244898 Eh
Thermal correction to Enthalpy 0.245842 Eh
Thermal correction to Gibbs Free Energy 0.169857 Eh
Sum of electronic and zero-point Energies -997.603737 Eh
Sum of electronic and thermal Energies -997.583789 Eh
Sum of electronic and thermal Enthalpies -997.582845 Eh
Sum of electronic and thermal Free Energies -997.658830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7751 -1.2473 -0.0312 1.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7978 -136.4698 -152.9865 -3.9498 -1.2746 0.3203

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