GENERAL INFO

Title: 000123751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 I 1 N 1 O 3
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: -679.273587385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2606 -3.1137 1.2258 4.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7385 -97.9236 -103.7424 -14.7202 1.3725 1.2130

JOB |

Energies

Energy Value Units
SCF Done: -679.273602893 Eh
Zero-point correction 0.204865 Eh
Thermal correction to Energy 0.220565 Eh
Thermal correction to Enthalpy 0.221509 Eh
Thermal correction to Gibbs Free Energy 0.159893 Eh
Sum of electronic and zero-point Energies -679.068738 Eh
Sum of electronic and thermal Energies -679.053038 Eh
Sum of electronic and thermal Enthalpies -679.052094 Eh
Sum of electronic and thermal Free Energies -679.113710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2276 2.1474 1.1296 4.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0171 -86.4253 -103.6392 -9.5625 -0.8660 0.5454

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