GENERAL INFO

Title: 000284465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10IO2P
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: -965.504699725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 -2.8787 1.4004 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6448 -121.3301 -106.8984 10.9067 1.5602 2.1746

JOB |

Energies

Energy Value Units
SCF Done: -965.504669143 Eh
Zero-point correction 0.186161 Eh
Thermal correction to Energy 0.201539 Eh
Thermal correction to Enthalpy 0.202483 Eh
Thermal correction to Gibbs Free Energy 0.140092 Eh
Sum of electronic and zero-point Energies -965.318508 Eh
Sum of electronic and thermal Energies -965.303130 Eh
Sum of electronic and thermal Enthalpies -965.302186 Eh
Sum of electronic and thermal Free Energies -965.364577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2327 -2.9352 1.2963 3.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9546 -117.2719 -106.7027 16.7856 -0.4954 2.2221

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