GENERAL INFO

Title: 000190964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 I 1 N 7 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: -1392.96821651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1723 1.0544 3.0670 3.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9714 -182.8398 -182.6103 4.5163 35.3810 1.5987

JOB |

Energies

Energy Value Units
SCF Done: -1392.96811836 Eh
Zero-point correction 0.401319 Eh
Thermal correction to Energy 0.429544 Eh
Thermal correction to Enthalpy 0.430488 Eh
Thermal correction to Gibbs Free Energy 0.337248 Eh
Sum of electronic and zero-point Energies -1392.566800 Eh
Sum of electronic and thermal Energies -1392.538575 Eh
Sum of electronic and thermal Enthalpies -1392.537630 Eh
Sum of electronic and thermal Free Energies -1392.630870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3752 -0.1065 3.0960 3.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.2071 -180.4987 -179.4011 -12.4702 -38.6185 4.5995

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