GENERAL INFO

Title: 000028224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 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: -750.365969075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7024 -0.0753 5.8739 6.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4682 -104.6915 -107.1609 0.1671 -13.0723 0.0325

JOB |

Energies

Energy Value Units
SCF Done: -750.365949454 Eh
Zero-point correction 0.183828 Eh
Thermal correction to Energy 0.199703 Eh
Thermal correction to Enthalpy 0.200647 Eh
Thermal correction to Gibbs Free Energy 0.134431 Eh
Sum of electronic and zero-point Energies -750.182121 Eh
Sum of electronic and thermal Energies -750.166246 Eh
Sum of electronic and thermal Enthalpies -750.165302 Eh
Sum of electronic and thermal Free Energies -750.231519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0190 2.5147 -5.9572 6.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6925 -102.1676 -108.7562 0.0063 0.0488 9.0727

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