GENERAL INFO

Title: 000028085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 I 1 N 1 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: -957.127867345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3480 2.9512 0.7504 3.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0904 -177.1922 -152.1086 2.1753 -2.7740 9.6154

JOB |

Energies

Energy Value Units
SCF Done: -957.127889243 Eh
Zero-point correction 0.437910 Eh
Thermal correction to Energy 0.463840 Eh
Thermal correction to Enthalpy 0.464784 Eh
Thermal correction to Gibbs Free Energy 0.376464 Eh
Sum of electronic and zero-point Energies -956.689979 Eh
Sum of electronic and thermal Energies -956.664049 Eh
Sum of electronic and thermal Enthalpies -956.663105 Eh
Sum of electronic and thermal Free Energies -956.751425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5873 -0.9672 2.7639 3.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2804 -147.9726 -153.8073 0.6329 9.1865 -2.2992

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