GENERAL INFO

Title: 000263556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13IN2O3
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: -734.540249575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1555 -1.8140 0.6844 3.7035

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0612 -119.1753 -108.0265 -4.9588 -0.2743 0.2044

JOB |

Energies

Energy Value Units
SCF Done: -734.540226909 Eh
Zero-point correction 0.223877 Eh
Thermal correction to Energy 0.239507 Eh
Thermal correction to Enthalpy 0.240451 Eh
Thermal correction to Gibbs Free Energy 0.177952 Eh
Sum of electronic and zero-point Energies -734.316350 Eh
Sum of electronic and thermal Energies -734.300720 Eh
Sum of electronic and thermal Enthalpies -734.299776 Eh
Sum of electronic and thermal Free Energies -734.362275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3333 -2.7803 0.7339 3.7031

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0806 -115.1105 -108.1077 -16.3583 0.6688 0.8764

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