GENERAL INFO

Title: /model_system 13_cyclodiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315506
Program: Gaussian 16 ES64L-G16RevC.01
Author: Guo, Wentao
Formula: C6H8
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: -233.426395738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 0.0001 -0.0000 0.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2523 -34.5689 -38.5561 0.0003 -0.0003 0.4135

JOB |

Energies

Energy Value Units
SCF Done: -233.426395738 Eh
Zero-point correction 0.122828 Eh
Thermal correction to Energy 0.127997 Eh
Thermal correction to Enthalpy 0.128941 Eh
Thermal correction to Gibbs Free Energy 0.094588 Eh
Sum of electronic and zero-point Energies -233.303568 Eh
Sum of electronic and thermal Energies -233.298399 Eh
Sum of electronic and thermal Enthalpies -233.297455 Eh
Sum of electronic and thermal Free Energies -233.331807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3697 0.0001 -0.0000 0.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.2523 -34.5689 -38.5561 0.0003 -0.0003 0.4135

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