GENERAL INFO

Title: 000028671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 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: -604.136588000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3989 3.2145 -0.2343 4.0178

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3805 -97.3916 -100.4554 3.6788 -1.5208 -0.1522

JOB |

Energies

Energy Value Units
SCF Done: -604.136496729 Eh
Zero-point correction 0.201934 Eh
Thermal correction to Energy 0.216449 Eh
Thermal correction to Enthalpy 0.217393 Eh
Thermal correction to Gibbs Free Energy 0.156803 Eh
Sum of electronic and zero-point Energies -603.934563 Eh
Sum of electronic and thermal Energies -603.920048 Eh
Sum of electronic and thermal Enthalpies -603.919104 Eh
Sum of electronic and thermal Free Energies -603.979694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6578 -3.6585 0.0795 4.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9061 -98.5749 -100.6278 10.6450 0.1070 -0.0089

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