GENERAL INFO

Title: 000012488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 I 4
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: -275.194183534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5368 -108.3350 -120.2513 0.0005 0.0002 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -275.194183535 Eh
Zero-point correction 0.056644 Eh
Thermal correction to Energy 0.067755 Eh
Thermal correction to Enthalpy 0.068699 Eh
Thermal correction to Gibbs Free Energy 0.013085 Eh
Sum of electronic and zero-point Energies -275.137540 Eh
Sum of electronic and thermal Energies -275.126429 Eh
Sum of electronic and thermal Enthalpies -275.125484 Eh
Sum of electronic and thermal Free Energies -275.181098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5368 -108.3350 -120.2513 -0.0005 -0.0002 0.0013

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