GENERAL INFO

Title: 000031823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 I 4 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: -1094.90506383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0493 -2.1131 2.7205 3.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.8016 -216.9116 -202.5417 6.2570 3.9011 -1.5046

JOB |

Energies

Energy Value Units
SCF Done: -1094.90470440 Eh
Zero-point correction 0.287479 Eh
Thermal correction to Energy 0.315466 Eh
Thermal correction to Enthalpy 0.316410 Eh
Thermal correction to Gibbs Free Energy 0.221663 Eh
Sum of electronic and zero-point Energies -1094.617226 Eh
Sum of electronic and thermal Energies -1094.589239 Eh
Sum of electronic and thermal Enthalpies -1094.588295 Eh
Sum of electronic and thermal Free Energies -1094.683042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4499 3.3324 1.2784 3.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-239.4360 -216.2314 -206.4942 9.0147 -1.7781 7.0811

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