GENERAL INFO

Title: 000043205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 I 1 O 3
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: -859.492605175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1797 0.9088 -0.0002 2.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4152 -145.3903 -126.6144 -8.9122 0.0405 -0.1336

JOB |

Energies

Energy Value Units
SCF Done: -859.492640700 Eh
Zero-point correction 0.356982 Eh
Thermal correction to Energy 0.379102 Eh
Thermal correction to Enthalpy 0.380046 Eh
Thermal correction to Gibbs Free Energy 0.299595 Eh
Sum of electronic and zero-point Energies -859.135659 Eh
Sum of electronic and thermal Energies -859.113538 Eh
Sum of electronic and thermal Enthalpies -859.112594 Eh
Sum of electronic and thermal Free Energies -859.193046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2680 0.6604 -0.0004 2.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6897 -142.7725 -126.6150 7.5044 0.0261 0.1495

Report data Creative Commons License
This HTML file Creative Commons License