GENERAL INFO

Title: 000289896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11IO2
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: -510.796395018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9094 3.8840 -0.5168 4.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4241 -87.0899 -80.9232 -2.1153 1.1806 0.2506

JOB |

Energies

Energy Value Units
SCF Done: -510.796367378 Eh
Zero-point correction 0.185165 Eh
Thermal correction to Energy 0.194996 Eh
Thermal correction to Enthalpy 0.195940 Eh
Thermal correction to Gibbs Free Energy 0.148273 Eh
Sum of electronic and zero-point Energies -510.611202 Eh
Sum of electronic and thermal Energies -510.601372 Eh
Sum of electronic and thermal Enthalpies -510.600428 Eh
Sum of electronic and thermal Free Energies -510.648094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9567 4.7669 0.4236 4.8804

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0001 -90.4518 -80.9116 13.1536 1.5429 -0.4804

Report data Creative Commons License
This HTML file Creative Commons License