GENERAL INFO

Title: 000012183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6580
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: -318.116592705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0516 -1.8640 -0.0238 3.5760

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8959 -59.6364 -55.5993 -3.7018 -0.0303 0.0526

JOB |

Energies

Energy Value Units
SCF Done: -318.116596411 Eh
Zero-point correction 0.105383 Eh
Thermal correction to Energy 0.113278 Eh
Thermal correction to Enthalpy 0.114222 Eh
Thermal correction to Gibbs Free Energy 0.070512 Eh
Sum of electronic and zero-point Energies -318.011213 Eh
Sum of electronic and thermal Energies -318.003319 Eh
Sum of electronic and thermal Enthalpies -318.002375 Eh
Sum of electronic and thermal Free Energies -318.046085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9877 -1.9652 0.0157 3.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3755 -60.0699 -55.5990 0.5954 0.0004 -0.0697

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