GENERAL INFO

Title: 000011853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 I 6
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: -296.805445662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1429 -142.9759 -160.1807 -0.0645 0.0002 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -296.805448231 Eh
Zero-point correction 0.034344 Eh
Thermal correction to Energy 0.049085 Eh
Thermal correction to Enthalpy 0.050029 Eh
Thermal correction to Gibbs Free Energy -0.017262 Eh
Sum of electronic and zero-point Energies -296.771104 Eh
Sum of electronic and thermal Energies -296.756364 Eh
Sum of electronic and thermal Enthalpies -296.755419 Eh
Sum of electronic and thermal Free Energies -296.822710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0005 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9540 -143.1645 -160.1809 0.0084 -0.0003 -0.0001

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