GENERAL INFO

Title: 000293168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13IO2
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: -664.177651120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0045 1.1148 -0.3244 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8205 -102.1049 -111.7952 -5.3134 1.4697 2.7642

JOB |

Energies

Energy Value Units
SCF Done: -664.177588938 Eh
Zero-point correction 0.223740 Eh
Thermal correction to Energy 0.239785 Eh
Thermal correction to Enthalpy 0.240730 Eh
Thermal correction to Gibbs Free Energy 0.179151 Eh
Sum of electronic and zero-point Energies -663.953849 Eh
Sum of electronic and thermal Energies -663.937803 Eh
Sum of electronic and thermal Enthalpies -663.936859 Eh
Sum of electronic and thermal Free Energies -663.998438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1679 0.8085 -0.1271 2.3172

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6461 -100.7201 -110.8934 -4.1242 1.3887 3.4309

Report data Creative Commons License
This HTML file Creative Commons License