GENERAL INFO

Title: 000264756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H3Cl4IO
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: -2270.63569232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1937 -0.8784 -1.7484 2.2920

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7814 -126.9788 -127.3665 5.1721 -1.1035 0.4842

JOB |

Energies

Energy Value Units
SCF Done: -2270.63569254 Eh
Zero-point correction 0.090530 Eh
Thermal correction to Energy 0.106540 Eh
Thermal correction to Enthalpy 0.107485 Eh
Thermal correction to Gibbs Free Energy 0.041342 Eh
Sum of electronic and zero-point Energies -2270.545163 Eh
Sum of electronic and thermal Energies -2270.529152 Eh
Sum of electronic and thermal Enthalpies -2270.528208 Eh
Sum of electronic and thermal Free Energies -2270.594351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1371 0.8967 1.7767 2.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5113 -126.7629 -127.1481 -6.0009 -0.5744 0.6469

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