GENERAL INFO

Title: /Cyclopentadiene_dimerization Reactant
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480599
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C10H12
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
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: -388.239588916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.4560 -0.0036 0.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5650 -55.5915 -57.1543 0.0071 -3.9900 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -388.239588916 Eh
Zero-point correction 0.186898 Eh
Thermal correction to Energy 0.197103 Eh
Thermal correction to Enthalpy 0.198047 Eh
Thermal correction to Gibbs Free Energy 0.149279 Eh
Sum of electronic and zero-point Energies -388.052691 Eh
Sum of electronic and thermal Energies -388.042486 Eh
Sum of electronic and thermal Enthalpies -388.041542 Eh
Sum of electronic and thermal Free Energies -388.090310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.4560 -0.0036 0.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5650 -55.5915 -57.1543 0.0071 -3.9900 0.0007

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