GENERAL INFO

Title: 000029415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 I 3 N 2 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: -1061.10564319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0229 -0.1156 -8.8156 9.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2424 -177.2154 -181.4839 -7.9138 20.7261 7.9547

JOB |

Energies

Energy Value Units
SCF Done: -1061.10551560 Eh
Zero-point correction 0.273176 Eh
Thermal correction to Energy 0.301733 Eh
Thermal correction to Enthalpy 0.302677 Eh
Thermal correction to Gibbs Free Energy 0.205828 Eh
Sum of electronic and zero-point Energies -1060.832340 Eh
Sum of electronic and thermal Energies -1060.803782 Eh
Sum of electronic and thermal Enthalpies -1060.802838 Eh
Sum of electronic and thermal Free Energies -1060.899687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2254 1.2888 8.8696 9.0461

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3443 -171.9913 -182.9649 6.7117 -19.8077 1.4208

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