GENERAL INFO

Title: 000143426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 I 1 O 2
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: -318.117991924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1140 -0.3433 -1.8880 2.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5693 -59.2640 -58.5180 3.3334 0.8063 3.7950

JOB |

Energies

Energy Value Units
SCF Done: -318.117977109 Eh
Zero-point correction 0.105410 Eh
Thermal correction to Energy 0.114289 Eh
Thermal correction to Enthalpy 0.115233 Eh
Thermal correction to Gibbs Free Energy 0.069289 Eh
Sum of electronic and zero-point Energies -318.012567 Eh
Sum of electronic and thermal Energies -318.003688 Eh
Sum of electronic and thermal Enthalpies -318.002744 Eh
Sum of electronic and thermal Free Energies -318.048688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4573 0.0519 -1.6725 2.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1842 -52.4749 -59.8102 4.8644 3.3325 -4.2626

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