GENERAL INFO

Title: 000107564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84929
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: -956.698525641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5873 1.3072 -3.3462 3.9275

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6787 -166.6239 -150.5912 7.2152 7.2618 -3.4715

JOB |

Energies

Energy Value Units
SCF Done: -956.698438457 Eh
Zero-point correction 0.249184 Eh
Thermal correction to Energy 0.271545 Eh
Thermal correction to Enthalpy 0.272489 Eh
Thermal correction to Gibbs Free Energy 0.190436 Eh
Sum of electronic and zero-point Energies -956.449255 Eh
Sum of electronic and thermal Energies -956.426893 Eh
Sum of electronic and thermal Enthalpies -956.425949 Eh
Sum of electronic and thermal Free Energies -956.508002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2801 0.3887 3.6924 3.9273

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3818 -153.9395 -147.8726 -18.4187 2.4219 -4.3983

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