GENERAL INFO

Title: 000271794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7IO4
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: -658.705627246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2894 -0.0354 0.1596 3.2935

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1335 -92.4860 -95.9485 5.8449 0.8452 0.2078

JOB |

Energies

Energy Value Units
SCF Done: -658.705590186 Eh
Zero-point correction 0.141620 Eh
Thermal correction to Energy 0.155567 Eh
Thermal correction to Enthalpy 0.156511 Eh
Thermal correction to Gibbs Free Energy 0.097093 Eh
Sum of electronic and zero-point Energies -658.563970 Eh
Sum of electronic and thermal Energies -658.550023 Eh
Sum of electronic and thermal Enthalpies -658.549079 Eh
Sum of electronic and thermal Free Energies -658.608497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7305 -2.8027 0.0511 3.2943

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2968 -85.5448 -95.9950 2.1716 -0.2455 0.0328

Report data Creative Commons License
This HTML file Creative Commons License