GENERAL INFO

Title: 000057985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 I 3 N 1 O 5
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: -1046.24241323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9087 -1.2257 2.3440 5.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7714 -181.0708 -181.3771 -20.6506 -7.8463 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -1046.24236628 Eh
Zero-point correction 0.306778 Eh
Thermal correction to Energy 0.335145 Eh
Thermal correction to Enthalpy 0.336089 Eh
Thermal correction to Gibbs Free Energy 0.239860 Eh
Sum of electronic and zero-point Energies -1045.935588 Eh
Sum of electronic and thermal Energies -1045.907221 Eh
Sum of electronic and thermal Enthalpies -1045.906277 Eh
Sum of electronic and thermal Free Energies -1046.002506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8271 -1.5317 2.3308 5.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5156 -184.6603 -180.7937 -21.3667 -10.4593 0.0635

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