GENERAL INFO

Title: 000005241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 I 3 N 2 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: -758.356831348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8809 2.5928 3.2948 6.4344

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1512 -150.9743 -159.2784 -9.1417 0.5588 2.1500

JOB |

Energies

Energy Value Units
SCF Done: -758.356780148 Eh
Zero-point correction 0.228710 Eh
Thermal correction to Energy 0.250968 Eh
Thermal correction to Enthalpy 0.251912 Eh
Thermal correction to Gibbs Free Energy 0.169736 Eh
Sum of electronic and zero-point Energies -758.128070 Eh
Sum of electronic and thermal Energies -758.105812 Eh
Sum of electronic and thermal Enthalpies -758.104868 Eh
Sum of electronic and thermal Free Energies -758.187044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1791 1.7407 3.4008 6.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4869 -150.7522 -157.5873 -11.4010 0.3161 4.9760

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