GENERAL INFO

Title: 000134177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 I 4 N 3 O 7
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: -1505.79784030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6841 -1.5273 -2.1236 8.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.3224 -234.8976 -262.8804 0.3450 6.8192 -1.0718

JOB |

Energies

Energy Value Units
SCF Done: -1505.79773327 Eh
Zero-point correction 0.320324 Eh
Thermal correction to Energy 0.356707 Eh
Thermal correction to Enthalpy 0.357651 Eh
Thermal correction to Gibbs Free Energy 0.239755 Eh
Sum of electronic and zero-point Energies -1505.477409 Eh
Sum of electronic and thermal Energies -1505.441026 Eh
Sum of electronic and thermal Enthalpies -1505.440082 Eh
Sum of electronic and thermal Free Energies -1505.557978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3765 2.9294 1.7044 8.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.1382 -233.6474 -263.6491 -4.3500 -7.9262 0.2823

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