GENERAL INFO

Title: 000061170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 I 2
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 C*V NOp 4

JOB |

Energies

Energy Value Units
SCF Done: -98.8482261296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0005 0.0003 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9017 -52.7199 -52.7199 0.0003 -0.0004 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -98.8482261316 Eh
Zero-point correction 0.008646 Eh
Thermal correction to Energy 0.014094 Eh
Thermal correction to Enthalpy 0.015038 Eh
Thermal correction to Gibbs Free Energy -0.021586 Eh
Sum of electronic and zero-point Energies -98.839580 Eh
Sum of electronic and thermal Energies -98.834132 Eh
Sum of electronic and thermal Enthalpies -98.833188 Eh
Sum of electronic and thermal Free Energies -98.869812 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
-52.7199 -52.7199 -36.9017 0.0000 0.0000 0.0000

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