GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt cyclooctyne
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499625
Program: Gaussian 16 ES64L-G16RevC.01
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H12
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: -311.683491179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.3621 0.0000 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9780 -53.5426 -50.1364 0.0001 0.4408 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -311.683491179 Eh
Zero-point correction 0.181100 Eh
Thermal correction to Energy 0.188826 Eh
Thermal correction to Enthalpy 0.189770 Eh
Thermal correction to Gibbs Free Energy 0.149368 Eh
Sum of electronic and zero-point Energies -311.502391 Eh
Sum of electronic and thermal Energies -311.494665 Eh
Sum of electronic and thermal Enthalpies -311.493721 Eh
Sum of electronic and thermal Free Energies -311.534123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 1.3621 0.0000 1.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9780 -53.5426 -50.1364 0.0001 0.4408 -0.0000

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