GENERAL INFO

Title: 000010784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 I 1 O 1
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: -317.879869866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5973 -0.9446 0.0000 1.1177

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8249 -60.1201 -65.6208 0.3140 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -317.879790969 Eh
Zero-point correction 0.091938 Eh
Thermal correction to Energy 0.099044 Eh
Thermal correction to Enthalpy 0.099988 Eh
Thermal correction to Gibbs Free Energy 0.058778 Eh
Sum of electronic and zero-point Energies -317.787853 Eh
Sum of electronic and thermal Energies -317.780747 Eh
Sum of electronic and thermal Enthalpies -317.779803 Eh
Sum of electronic and thermal Free Energies -317.821013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2980 -1.0772 0.0000 1.1176

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9030 -59.3996 -65.6205 -3.9814 0.0001 0.0000

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