GENERAL INFO

Title: 000070565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 2 N 1 O 4
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: -803.322636683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1549 0.9530 2.2645 3.9987

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2402 -132.1905 -136.8359 14.0200 13.7366 3.0660

JOB |

Energies

Energy Value Units
SCF Done: -803.322606758 Eh
Zero-point correction 0.203863 Eh
Thermal correction to Energy 0.223400 Eh
Thermal correction to Enthalpy 0.224344 Eh
Thermal correction to Gibbs Free Energy 0.148999 Eh
Sum of electronic and zero-point Energies -803.118743 Eh
Sum of electronic and thermal Energies -803.099207 Eh
Sum of electronic and thermal Enthalpies -803.098263 Eh
Sum of electronic and thermal Free Energies -803.173608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3766 1.8230 -1.1257 3.9990

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1942 -134.2992 -138.5606 -20.2955 3.5586 2.6269

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