GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt cyclohexadiene
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499627
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C6H8
Calculation type: Geometry optimization Minimum
Method(s): wb97xd - Grimme-D2
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: -233.104337925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 1.5538 0.1233 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8890 -39.4513 -36.6457 0.2120 -1.7549 -0.0540

JOB |

Energies

Energy Value Units
SCF Done: -233.104337925 Eh
Zero-point correction 0.121803 Eh
Thermal correction to Energy 0.127280 Eh
Thermal correction to Enthalpy 0.128224 Eh
Thermal correction to Gibbs Free Energy 0.093075 Eh
Sum of electronic and zero-point Energies -232.982535 Eh
Sum of electronic and thermal Energies -232.977058 Eh
Sum of electronic and thermal Enthalpies -232.976114 Eh
Sum of electronic and thermal Free Energies -233.011263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1058 1.5538 0.1233 1.5623

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.8890 -39.4513 -36.6457 0.2120 -1.7549 -0.0540

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