GENERAL INFO

Title: 000133013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -954.744525154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2829 1.0384 -1.9370 2.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6450 -150.7689 -152.3978 6.4536 -2.0121 -6.9058

JOB |

Energies

Energy Value Units
SCF Done: -954.744611417 Eh
Zero-point correction 0.398592 Eh
Thermal correction to Energy 0.420244 Eh
Thermal correction to Enthalpy 0.421189 Eh
Thermal correction to Gibbs Free Energy 0.345398 Eh
Sum of electronic and zero-point Energies -954.346020 Eh
Sum of electronic and thermal Energies -954.324367 Eh
Sum of electronic and thermal Enthalpies -954.323423 Eh
Sum of electronic and thermal Free Energies -954.399213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3362 1.7953 -1.2118 2.5450

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.2842 -144.9980 -157.7639 2.7202 3.6079 -3.2612

Report data Creative Commons License
This HTML file Creative Commons License