GENERAL INFO

Title: 000202648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 I 3 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: -853.404520702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8127 -1.4074 3.4938 3.8533

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8149 -157.3369 -160.6337 0.1741 -2.8124 -4.2800

JOB |

Energies

Energy Value Units
SCF Done: -853.404465224 Eh
Zero-point correction 0.222727 Eh
Thermal correction to Energy 0.245160 Eh
Thermal correction to Enthalpy 0.246104 Eh
Thermal correction to Gibbs Free Energy 0.162586 Eh
Sum of electronic and zero-point Energies -853.181738 Eh
Sum of electronic and thermal Energies -853.159305 Eh
Sum of electronic and thermal Enthalpies -853.158361 Eh
Sum of electronic and thermal Free Energies -853.241879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5861 3.3890 1.7392 3.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9623 -153.3854 -162.4961 -0.1617 -3.3862 0.0119

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