GENERAL INFO

Title: 000028223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 I 2 O 2 P 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: -671.863655679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0125 2.3297 5.9776 6.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8134 -89.5907 -94.0180 -0.1107 0.1857 -7.2103

JOB |

Energies

Energy Value Units
SCF Done: -671.863650041 Eh
Zero-point correction 0.127837 Eh
Thermal correction to Energy 0.140945 Eh
Thermal correction to Enthalpy 0.141889 Eh
Thermal correction to Gibbs Free Energy 0.082616 Eh
Sum of electronic and zero-point Energies -671.735813 Eh
Sum of electronic and thermal Energies -671.722705 Eh
Sum of electronic and thermal Enthalpies -671.721761 Eh
Sum of electronic and thermal Free Energies -671.781034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 1.9500 -6.1122 6.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8200 -87.8278 -95.9864 -0.0269 -0.0033 5.6799

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