GENERAL INFO

Title: 000010568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 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: -121.747082339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0375 -82.6767 -95.8074 -0.0014 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -121.747082339 Eh
Zero-point correction 0.010668 Eh
Thermal correction to Energy 0.019054 Eh
Thermal correction to Enthalpy 0.019999 Eh
Thermal correction to Gibbs Free Energy -0.029370 Eh
Sum of electronic and zero-point Energies -121.736414 Eh
Sum of electronic and thermal Energies -121.728028 Eh
Sum of electronic and thermal Enthalpies -121.727084 Eh
Sum of electronic and thermal Free Energies -121.776452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0002 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0375 -82.6767 -95.8074 -0.0018 0.0000 0.0000

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