GENERAL INFO

Title: 000216971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16I2N2O3
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: -861.969915889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2755 3.5088 1.8269 4.1565

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0720 -145.3155 -139.3319 -5.3943 6.8996 5.8123

JOB |

Energies

Energy Value Units
SCF Done: -861.969772769 Eh
Zero-point correction 0.272577 Eh
Thermal correction to Energy 0.295113 Eh
Thermal correction to Enthalpy 0.296057 Eh
Thermal correction to Gibbs Free Energy 0.214110 Eh
Sum of electronic and zero-point Energies -861.697196 Eh
Sum of electronic and thermal Energies -861.674660 Eh
Sum of electronic and thermal Enthalpies -861.673716 Eh
Sum of electronic and thermal Free Energies -861.755663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1805 2.5534 0.7966 4.1557

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9671 -137.3222 -139.7143 1.4708 9.8451 2.2082

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