GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt K
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499648
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: -272.371805072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.5385 -0.0000 0.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4242 -41.7881 -46.2037 -0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -272.371805072 Eh
Zero-point correction 0.151725 Eh
Thermal correction to Energy 0.157497 Eh
Thermal correction to Enthalpy 0.158442 Eh
Thermal correction to Gibbs Free Energy 0.122660 Eh
Sum of electronic and zero-point Energies -272.220080 Eh
Sum of electronic and thermal Energies -272.214308 Eh
Sum of electronic and thermal Enthalpies -272.213364 Eh
Sum of electronic and thermal Free Energies -272.249145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.5385 -0.0000 0.5385

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4242 -41.7881 -46.2037 -0.0000 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License