GENERAL INFO

Title: 000190924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 I 1 N 2 O 1
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: -1164.61633097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0525 -3.6855 2.4359 4.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9604 -194.3520 -188.4588 7.3966 -15.6428 -4.6926

JOB |

Energies

Energy Value Units
SCF Done: -1164.61621002 Eh
Zero-point correction 0.482881 Eh
Thermal correction to Energy 0.508738 Eh
Thermal correction to Enthalpy 0.509682 Eh
Thermal correction to Gibbs Free Energy 0.423395 Eh
Sum of electronic and zero-point Energies -1164.133329 Eh
Sum of electronic and thermal Energies -1164.107472 Eh
Sum of electronic and thermal Enthalpies -1164.106528 Eh
Sum of electronic and thermal Free Energies -1164.192815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4105 3.2818 -2.8056 4.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5107 -178.7516 -196.6638 11.8107 2.1370 -3.1178

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