GENERAL INFO

Title: 000045250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 I 1 N 1 O 2
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: -838.416701501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0443 2.7643 2.2062 3.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2051 -129.5365 -134.8598 10.1761 2.4057 -0.8972

JOB |

Energies

Energy Value Units
SCF Done: -838.416611038 Eh
Zero-point correction 0.349108 Eh
Thermal correction to Energy 0.367723 Eh
Thermal correction to Enthalpy 0.368668 Eh
Thermal correction to Gibbs Free Energy 0.300149 Eh
Sum of electronic and zero-point Energies -838.067503 Eh
Sum of electronic and thermal Energies -838.048888 Eh
Sum of electronic and thermal Enthalpies -838.047943 Eh
Sum of electronic and thermal Free Energies -838.116462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5813 3.2825 -0.5663 3.6873

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1910 -127.7123 -131.7094 4.6761 -4.8264 -3.0737

Report data Creative Commons License
This HTML file Creative Commons License