GENERAL INFO

Title: 000231354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26I2NO3P
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: -1268.55431857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2547 -1.3261 -0.9908 1.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4121 -191.1732 -173.2778 -4.5790 -5.9069 -5.5438

JOB |

Energies

Energy Value Units
SCF Done: -1268.55420579 Eh
Zero-point correction 0.396650 Eh
Thermal correction to Energy 0.425156 Eh
Thermal correction to Enthalpy 0.426100 Eh
Thermal correction to Gibbs Free Energy 0.329328 Eh
Sum of electronic and zero-point Energies -1268.157556 Eh
Sum of electronic and thermal Energies -1268.129049 Eh
Sum of electronic and thermal Enthalpies -1268.128105 Eh
Sum of electronic and thermal Free Energies -1268.224878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1540 -1.4657 0.7951 1.6746

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1870 -192.0833 -170.9849 7.9935 -5.7211 1.8501

Report data Creative Commons License
This HTML file Creative Commons License