GENERAL INFO

Title: 000022069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -967.523960157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2085 -0.7657 3.1514 3.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7767 -183.6407 -170.0594 -4.4134 -9.3467 -3.9539

JOB |

Energies

Energy Value Units
SCF Done: -967.523942853 Eh
Zero-point correction 0.238751 Eh
Thermal correction to Energy 0.262758 Eh
Thermal correction to Enthalpy 0.263702 Eh
Thermal correction to Gibbs Free Energy 0.176505 Eh
Sum of electronic and zero-point Energies -967.285191 Eh
Sum of electronic and thermal Energies -967.261185 Eh
Sum of electronic and thermal Enthalpies -967.260241 Eh
Sum of electronic and thermal Free Energies -967.347438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4084 0.2436 3.2142 3.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6741 -182.4642 -165.6958 -9.3389 -11.4411 3.3391

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