GENERAL INFO

Title: 000112117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 I 1 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: -945.876396435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2070 -3.5449 -2.0824 4.1165

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0943 -132.2787 -128.9113 -8.2188 12.6394 -2.9063

JOB |

Energies

Energy Value Units
SCF Done: -945.876403256 Eh
Zero-point correction 0.259644 Eh
Thermal correction to Energy 0.280299 Eh
Thermal correction to Enthalpy 0.281243 Eh
Thermal correction to Gibbs Free Energy 0.204567 Eh
Sum of electronic and zero-point Energies -945.616759 Eh
Sum of electronic and thermal Energies -945.596104 Eh
Sum of electronic and thermal Enthalpies -945.595160 Eh
Sum of electronic and thermal Free Energies -945.671836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3789 -4.0937 -0.2200 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8198 -127.2085 -128.2265 -2.7676 15.4288 0.9715

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