GENERAL INFO

Title: 000123675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 I 2 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: -956.696171285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5259 0.8547 -0.9564 1.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7867 -160.2864 -159.6898 -12.2413 9.6257 -5.3686

JOB |

Energies

Energy Value Units
SCF Done: -956.696156431 Eh
Zero-point correction 0.248695 Eh
Thermal correction to Energy 0.270353 Eh
Thermal correction to Enthalpy 0.271297 Eh
Thermal correction to Gibbs Free Energy 0.192223 Eh
Sum of electronic and zero-point Energies -956.447461 Eh
Sum of electronic and thermal Energies -956.425803 Eh
Sum of electronic and thermal Enthalpies -956.424859 Eh
Sum of electronic and thermal Free Energies -956.503934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4519 1.2991 -0.1699 1.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3673 -153.3906 -165.1552 16.6594 -4.8068 -1.4721

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