GENERAL INFO

Title: 000288611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184004
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: -658.664698054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6605 -1.2145 0.8859 1.6420

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3694 -94.4333 -98.6501 -0.7277 -2.0108 -1.6298

JOB |

Energies

Energy Value Units
SCF Done: -658.664742930 Eh
Zero-point correction 0.143400 Eh
Thermal correction to Energy 0.156300 Eh
Thermal correction to Enthalpy 0.157244 Eh
Thermal correction to Gibbs Free Energy 0.100607 Eh
Sum of electronic and zero-point Energies -658.521343 Eh
Sum of electronic and thermal Energies -658.508443 Eh
Sum of electronic and thermal Enthalpies -658.507499 Eh
Sum of electronic and thermal Free Energies -658.564136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0688 0.8887 -0.8745 1.6422

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3986 -91.5603 -98.6597 -3.8932 0.7178 -2.7980

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