GENERAL INFO

Title: /Gaussian_output_files/test_set_A-L/Opt D
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499611
Program: Gaussian 16 ES64L-G16RevA.03
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C4H6
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: -155.790202773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -0.7512 0.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1056 -26.4867 -23.9893 0.0017 0.0008 -0.0047

JOB |

Energies

Energy Value Units
SCF Done: -155.790202773 Eh
Zero-point correction 0.086994 Eh
Thermal correction to Energy 0.090683 Eh
Thermal correction to Enthalpy 0.091627 Eh
Thermal correction to Gibbs Free Energy 0.061602 Eh
Sum of electronic and zero-point Energies -155.703209 Eh
Sum of electronic and thermal Energies -155.699520 Eh
Sum of electronic and thermal Enthalpies -155.698576 Eh
Sum of electronic and thermal Free Energies -155.728601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0010 -0.7512 0.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.1056 -26.4867 -23.9893 0.0017 0.0008 -0.0047

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