GENERAL INFO

Title: 000284452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6IO3P
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: -809.935403832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5366 1.3866 0.0005 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9991 -86.0704 -87.6617 -8.1149 -0.0010 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -809.935405658 Eh
Zero-point correction 0.109474 Eh
Thermal correction to Energy 0.120818 Eh
Thermal correction to Enthalpy 0.121762 Eh
Thermal correction to Gibbs Free Energy 0.069262 Eh
Sum of electronic and zero-point Energies -809.825932 Eh
Sum of electronic and thermal Energies -809.814587 Eh
Sum of electronic and thermal Enthalpies -809.813643 Eh
Sum of electronic and thermal Free Energies -809.866144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5450 -1.3833 -0.0005 1.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5015 -86.2570 -87.6617 9.8129 0.0015 -0.0035

Report data Creative Commons License
This HTML file Creative Commons License