GENERAL INFO

Title: B5c
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79274
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: CCu14O
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2859.95165436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 0.9388 0.2526 0.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8460 -195.1312 -184.5989 0.1831 -0.0017 5.9932

JOB |

Energies

Energy Value Units
SCF Done: -2859.95165436 Eh
Zero-point correction 0.008081 Eh
Thermal correction to Energy 0.018224 Eh
Thermal correction to Enthalpy 0.019168 Eh
Thermal correction to Gibbs Free Energy -0.036207 Eh
Sum of electronic and zero-point Energies -2859.943573 Eh
Sum of electronic and thermal Energies -2859.933431 Eh
Sum of electronic and thermal Enthalpies -2859.932486 Eh
Sum of electronic and thermal Free Energies -2859.987861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0328 0.9387 0.2526 0.9727

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.8460 -195.1312 -184.5989 0.1831 -0.0017 5.9932

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