GENERAL INFO

Title: 000028354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 I 2 N 3 O 9
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: -1485.65535427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0837 8.1625 -1.6253 8.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9388 -220.1443 -212.6785 -8.4327 6.1978 -7.6378

JOB |

Energies

Energy Value Units
SCF Done: -1485.65520764 Eh
Zero-point correction 0.390854 Eh
Thermal correction to Energy 0.426426 Eh
Thermal correction to Enthalpy 0.427371 Eh
Thermal correction to Gibbs Free Energy 0.315112 Eh
Sum of electronic and zero-point Energies -1485.264353 Eh
Sum of electronic and thermal Energies -1485.228781 Eh
Sum of electronic and thermal Enthalpies -1485.227837 Eh
Sum of electronic and thermal Free Energies -1485.340096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8981 8.3630 -0.2939 8.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5579 -203.3958 -215.0724 -6.1937 5.2360 -9.7054

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