GENERAL INFO

Title: 000005120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 I 1 N 2 O 3
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: -929.590695903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 5.1532 0.8708 5.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3807 -129.8227 -137.6047 1.2060 0.5907 -8.9644

JOB |

Energies

Energy Value Units
SCF Done: -929.590616694 Eh
Zero-point correction 0.339871 Eh
Thermal correction to Energy 0.362455 Eh
Thermal correction to Enthalpy 0.363399 Eh
Thermal correction to Gibbs Free Energy 0.283613 Eh
Sum of electronic and zero-point Energies -929.250746 Eh
Sum of electronic and thermal Energies -929.228161 Eh
Sum of electronic and thermal Enthalpies -929.227217 Eh
Sum of electronic and thermal Free Energies -929.307003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4930 4.7641 2.3970 5.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6991 -122.5328 -143.1122 -5.5025 -2.1876 -4.9102

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