GENERAL INFO

Title: 000134917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1254.90528095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4713 -1.9755 -1.9146 2.7912

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0165 -194.7794 -211.5428 -18.8767 -18.8703 8.1636

JOB |

Energies

Energy Value Units
SCF Done: -1254.90510977 Eh
Zero-point correction 0.367960 Eh
Thermal correction to Energy 0.400785 Eh
Thermal correction to Enthalpy 0.401730 Eh
Thermal correction to Gibbs Free Energy 0.296053 Eh
Sum of electronic and zero-point Energies -1254.537150 Eh
Sum of electronic and thermal Energies -1254.504324 Eh
Sum of electronic and thermal Enthalpies -1254.503380 Eh
Sum of electronic and thermal Free Energies -1254.609057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2784 0.6657 2.6960 2.7909

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.3479 -214.8536 -194.7683 -7.0870 -27.9961 -4.4000

Report data Creative Commons License
This HTML file Creative Commons License