GENERAL INFO

Title: 000034536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 I 3 N 2 O 5
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: -982.615483062 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4364 -0.7559 -0.8881 3.6289

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9047 -162.0160 -179.3941 -15.3558 4.6588 -24.3453

JOB |

Energies

Energy Value Units
SCF Done: -982.615550656 Eh
Zero-point correction 0.218300 Eh
Thermal correction to Energy 0.243396 Eh
Thermal correction to Enthalpy 0.244340 Eh
Thermal correction to Gibbs Free Energy 0.156763 Eh
Sum of electronic and zero-point Energies -982.397251 Eh
Sum of electronic and thermal Energies -982.372155 Eh
Sum of electronic and thermal Enthalpies -982.371211 Eh
Sum of electronic and thermal Free Energies -982.458787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2419 -1.3107 0.9784 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9090 -150.4077 -184.3037 14.2379 -1.8019 21.4642

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