GENERAL INFO

Title: 2CO3Cs2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/472114
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William
Formula: C2Cs4O6
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -607.662668547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 -0.0303 -2.9448 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2903 -103.2212 -145.9198 -0.0297 -41.4841 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -607.662668547 Eh
Zero-point correction 0.032919 Eh
Thermal correction to Energy 0.049806 Eh
Thermal correction to Enthalpy 0.050750 Eh
Thermal correction to Gibbs Free Energy -0.025394 Eh
Sum of electronic and zero-point Energies -607.629749 Eh
Sum of electronic and thermal Energies -607.612862 Eh
Sum of electronic and thermal Enthalpies -607.611918 Eh
Sum of electronic and thermal Free Energies -607.688062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4584 -0.0303 -2.9448 4.5424

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2903 -103.2212 -145.9198 -0.0297 -41.4841 -0.0168

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