GENERAL INFO

Title: 000057638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -842.557405674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2153 -3.1271 -3.6260 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6556 -136.9077 -141.9031 12.8243 -2.3181 1.8435

JOB |

Energies

Energy Value Units
SCF Done: -842.557204693 Eh
Zero-point correction 0.231758 Eh
Thermal correction to Energy 0.252022 Eh
Thermal correction to Enthalpy 0.252966 Eh
Thermal correction to Gibbs Free Energy 0.176940 Eh
Sum of electronic and zero-point Energies -842.325446 Eh
Sum of electronic and thermal Energies -842.305183 Eh
Sum of electronic and thermal Enthalpies -842.304238 Eh
Sum of electronic and thermal Free Energies -842.380265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5478 4.0772 2.7385 4.9419

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6097 -142.5746 -141.3746 -15.9504 2.8754 1.3943

Report data Creative Commons License
This HTML file Creative Commons License