GENERAL INFO

Title: 000117914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 I 1 N 1 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: -219.743500414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3357 4.0651 0.2969 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3946 -44.9126 -45.2706 3.0681 0.0784 -0.1126

JOB |

Energies

Energy Value Units
SCF Done: -219.743495897 Eh
Zero-point correction 0.061378 Eh
Thermal correction to Energy 0.066889 Eh
Thermal correction to Enthalpy 0.067833 Eh
Thermal correction to Gibbs Free Energy 0.030354 Eh
Sum of electronic and zero-point Energies -219.682118 Eh
Sum of electronic and thermal Energies -219.676607 Eh
Sum of electronic and thermal Enthalpies -219.675663 Eh
Sum of electronic and thermal Free Energies -219.713142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5766 -4.0489 0.0031 4.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5331 -45.7841 -45.2549 -7.9025 0.0004 0.0114

Report data Creative Commons License
This HTML file Creative Commons License