GENERAL INFO

Title: 000043202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 I 1 O 3
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: -663.237874077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9592 1.0757 -0.6120 2.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8468 -93.4824 -107.4942 13.9340 4.8040 -0.9163

JOB |

Energies

Energy Value Units
SCF Done: -663.237869270 Eh
Zero-point correction 0.217328 Eh
Thermal correction to Energy 0.233235 Eh
Thermal correction to Enthalpy 0.234179 Eh
Thermal correction to Gibbs Free Energy 0.168120 Eh
Sum of electronic and zero-point Energies -663.020542 Eh
Sum of electronic and thermal Energies -663.004634 Eh
Sum of electronic and thermal Enthalpies -663.003690 Eh
Sum of electronic and thermal Free Energies -663.069749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1785 0.6470 -0.4531 2.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2206 -87.5170 -108.0796 9.2174 5.8704 -0.3894

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