GENERAL INFO

Title: /Cyclopentadiene_dimerization Product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480602
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: -388.272638349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -0.0617 -0.1325 0.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1781 -57.5025 -59.0583 0.4411 -1.3359 0.0181

JOB |

Energies

Energy Value Units
SCF Done: -388.272638349 Eh
Zero-point correction 0.194479 Eh
Thermal correction to Energy 0.201493 Eh
Thermal correction to Enthalpy 0.202437 Eh
Thermal correction to Gibbs Free Energy 0.163256 Eh
Sum of electronic and zero-point Energies -388.078159 Eh
Sum of electronic and thermal Energies -388.071145 Eh
Sum of electronic and thermal Enthalpies -388.070201 Eh
Sum of electronic and thermal Free Energies -388.109382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1013 -0.0617 -0.1325 0.1778

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1781 -57.5025 -59.0583 0.4411 -1.3360 0.0181

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