GENERAL INFO

Title: 000125530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 I 1 O 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: -1505.43573132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6502 -1.9722 -0.0002 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7697 -120.6643 -129.9109 7.2999 0.0006 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1505.43576228 Eh
Zero-point correction 0.158075 Eh
Thermal correction to Energy 0.172405 Eh
Thermal correction to Enthalpy 0.173349 Eh
Thermal correction to Gibbs Free Energy 0.114491 Eh
Sum of electronic and zero-point Energies -1505.277687 Eh
Sum of electronic and thermal Energies -1505.263357 Eh
Sum of electronic and thermal Enthalpies -1505.262413 Eh
Sum of electronic and thermal Free Energies -1505.321271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1819 2.0691 0.0002 2.0770

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0601 -115.7874 -129.9094 -3.2047 -0.0003 0.0007

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