GENERAL INFO

Title: 000088994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 I 3 N 2 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: -907.470476492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8684 0.4920 4.8674 5.6711

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2210 -156.4322 -164.0989 12.4193 -17.4845 2.7692

JOB |

Energies

Energy Value Units
SCF Done: -907.470374227 Eh
Zero-point correction 0.213096 Eh
Thermal correction to Energy 0.237489 Eh
Thermal correction to Enthalpy 0.238434 Eh
Thermal correction to Gibbs Free Energy 0.153649 Eh
Sum of electronic and zero-point Energies -907.257278 Eh
Sum of electronic and thermal Energies -907.232885 Eh
Sum of electronic and thermal Enthalpies -907.231941 Eh
Sum of electronic and thermal Free Energies -907.316725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0473 -0.8651 4.7029 5.6702

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1176 -157.1585 -165.4632 12.2806 18.3506 -2.8987

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