GENERAL INFO

Title: /Gaussian_output_files/diradicaloids/Opt ABO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499632
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H10
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: -272.374129911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 -0.9373 -0.8892 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9907 -45.1554 -43.6336 0.3702 0.2305 -2.2997

JOB |

Energies

Energy Value Units
SCF Done: -272.374129911 Eh
Zero-point correction 0.152676 Eh
Thermal correction to Energy 0.158003 Eh
Thermal correction to Enthalpy 0.158947 Eh
Thermal correction to Gibbs Free Energy 0.124101 Eh
Sum of electronic and zero-point Energies -272.221454 Eh
Sum of electronic and thermal Energies -272.216127 Eh
Sum of electronic and thermal Enthalpies -272.215183 Eh
Sum of electronic and thermal Free Energies -272.250029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 -0.9373 -0.8892 1.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9907 -45.1554 -43.6336 0.3702 0.2305 -2.2997

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