GENERAL INFO

Title: 000219649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128719
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: -475.122098600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0547 -1.6364 0.2197 2.6359

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9426 -86.2903 -81.6850 3.8943 1.7630 5.1752

JOB |

Energies

Energy Value Units
SCF Done: -475.122122136 Eh
Zero-point correction 0.217941 Eh
Thermal correction to Energy 0.231867 Eh
Thermal correction to Enthalpy 0.232811 Eh
Thermal correction to Gibbs Free Energy 0.173207 Eh
Sum of electronic and zero-point Energies -474.904181 Eh
Sum of electronic and thermal Energies -474.890255 Eh
Sum of electronic and thermal Enthalpies -474.889311 Eh
Sum of electronic and thermal Free Energies -474.948916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1150 1.5120 0.4335 2.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2099 -89.3310 -78.2190 -0.6475 -2.2839 1.6860

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