GENERAL INFO

Title: 000031111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 I 3 N 1 O 4
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: -1088.86524513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3660 0.4053 0.1162 2.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5452 -201.1771 -191.9049 -14.7542 2.1893 -4.2384

JOB |

Energies

Energy Value Units
SCF Done: -1088.86508029 Eh
Zero-point correction 0.386644 Eh
Thermal correction to Energy 0.418235 Eh
Thermal correction to Enthalpy 0.419179 Eh
Thermal correction to Gibbs Free Energy 0.315429 Eh
Sum of electronic and zero-point Energies -1088.478436 Eh
Sum of electronic and thermal Energies -1088.446845 Eh
Sum of electronic and thermal Enthalpies -1088.445901 Eh
Sum of electronic and thermal Free Energies -1088.549651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3212 0.2253 0.5823 2.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0293 -199.0264 -193.9099 17.0222 4.4462 -0.1640

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