GENERAL INFO

Title: 000248910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7IO3
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: -545.498437382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5383 1.6509 0.0357 2.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5583 -84.9460 -86.4109 11.4559 0.3894 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -545.498517370 Eh
Zero-point correction 0.133423 Eh
Thermal correction to Energy 0.144934 Eh
Thermal correction to Enthalpy 0.145878 Eh
Thermal correction to Gibbs Free Energy 0.093766 Eh
Sum of electronic and zero-point Energies -545.365095 Eh
Sum of electronic and thermal Energies -545.353584 Eh
Sum of electronic and thermal Enthalpies -545.352639 Eh
Sum of electronic and thermal Free Energies -545.404751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7550 -2.1263 0.0066 2.2564

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6619 -76.0750 -86.4203 -14.6531 0.0314 0.0110

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