GENERAL INFO

Title: 000228708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15IO2
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: -475.124102906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9827 -0.5733 1.9536 2.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4278 -84.7553 -86.0612 -1.2320 3.0171 -2.4871

JOB |

Energies

Energy Value Units
SCF Done: -475.124051939 Eh
Zero-point correction 0.217911 Eh
Thermal correction to Energy 0.232004 Eh
Thermal correction to Enthalpy 0.232948 Eh
Thermal correction to Gibbs Free Energy 0.172356 Eh
Sum of electronic and zero-point Energies -474.906141 Eh
Sum of electronic and thermal Energies -474.892048 Eh
Sum of electronic and thermal Enthalpies -474.891104 Eh
Sum of electronic and thermal Free Energies -474.951696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2814 0.8766 -1.6434 2.2608

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2248 -79.6964 -87.8977 1.5285 0.5130 -3.1860

Report data Creative Commons License
This HTML file Creative Commons License