GENERAL INFO

Title: /Gaussian_output_files/Me_radical_test_set/Product-Opt G-product
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499581
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C7H13
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 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -274.254965327 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 0.0000 -0.1334 0.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9744 -45.3520 -46.2927 0.0000 -0.4363 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -274.254965327 Eh
Zero-point correction 0.184805 Eh
Thermal correction to Energy 0.192110 Eh
Thermal correction to Enthalpy 0.193054 Eh
Thermal correction to Gibbs Free Energy 0.153448 Eh
Sum of electronic and zero-point Energies -274.070160 Eh
Sum of electronic and thermal Energies -274.062856 Eh
Sum of electronic and thermal Enthalpies -274.061912 Eh
Sum of electronic and thermal Free Energies -274.101517 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2009 0.0000 -0.1334 0.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9744 -45.3520 -46.2927 0.0000 -0.4363 0.0000

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