GENERAL INFO

Title: 000282800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21IN8O5
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: -1598.36842345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3819 0.9428 2.7515 3.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.7796 -208.1625 -204.6031 18.2733 13.3604 -4.5412

JOB |

Energies

Energy Value Units
SCF Done: -1598.36824734 Eh
Zero-point correction 0.409435 Eh
Thermal correction to Energy 0.440901 Eh
Thermal correction to Enthalpy 0.441846 Eh
Thermal correction to Gibbs Free Energy 0.343026 Eh
Sum of electronic and zero-point Energies -1597.958813 Eh
Sum of electronic and thermal Energies -1597.927346 Eh
Sum of electronic and thermal Enthalpies -1597.926402 Eh
Sum of electronic and thermal Free Energies -1598.025221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2425 -0.0303 2.3106 3.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6547 -229.9498 -205.2018 7.1815 6.7986 -11.5283

Report data Creative Commons License
This HTML file Creative Commons License