GENERAL INFO

Title: 000008522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 I 1 N 2 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: -621.094002725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3453 6.5152 -1.3697 6.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9059 -102.1887 -103.1690 -8.7752 0.7693 2.0485

JOB |

Energies

Energy Value Units
SCF Done: -621.094038764 Eh
Zero-point correction 0.197221 Eh
Thermal correction to Energy 0.211583 Eh
Thermal correction to Enthalpy 0.212527 Eh
Thermal correction to Gibbs Free Energy 0.154279 Eh
Sum of electronic and zero-point Energies -620.896818 Eh
Sum of electronic and thermal Energies -620.882456 Eh
Sum of electronic and thermal Enthalpies -620.881511 Eh
Sum of electronic and thermal Free Energies -620.939759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9300 6.3619 0.4932 6.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4944 -95.7135 -102.5201 1.9525 0.0517 -0.5812

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