GENERAL INFO

Title: /Gaussian_output_files/diradicaloids_test_set/benzyne-incomplete/Opt A-TS-benzyne-fo_tight_redo
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499234
Program: Gaussian 16 ES64L-G16RevC.02
Author: Houk, Kendall N: Wang, Zuwei: Shao, Huiling: Wong, Audrey: Garg, Neil K
Formula: C8H10
Calculation type: Geometry optimization TS
Method(s): uwb97xd - Grimme-D2
Temperature 298.150 298.150 K
Pressure 1.00000 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: -310.312662535 Eh
Zero-point correction 0.148969 Eh
Thermal correction to Energy 0.157722 Eh
Thermal correction to Enthalpy 0.158667 Eh
Thermal correction to Gibbs Free Energy 0.114570 Eh
Sum of electronic and zero-point Energies -310.163693 Eh
Sum of electronic and thermal Energies -310.154940 Eh
Sum of electronic and thermal Enthalpies -310.153996 Eh
Sum of electronic and thermal Free Energies -310.198093 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 0.8783 0.0001 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2264 -47.2437 -51.6777 0.1130 -0.0000 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -310.312662535 Eh
Zero-point correction 0.148969 Eh
Thermal correction to Energy 0.157722 Eh
Thermal correction to Enthalpy 0.158667 Eh
Thermal correction to Gibbs Free Energy 0.114570 Eh
Sum of electronic and zero-point Energies -310.163693 Eh
Sum of electronic and thermal Energies -310.154940 Eh
Sum of electronic and thermal Enthalpies -310.153996 Eh
Sum of electronic and thermal Free Energies -310.198093 Eh

Spin

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0609 0.8783 0.0001 1.3773

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2264 -47.2437 -51.6777 0.1130 -0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License