GENERAL INFO

Title: /Transition_Structures 2,3-dimethylfuran
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/328361
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ross, Alicia
Formula: C6H8O3
Calculation type: Geometry optimization TS
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -458.397441998 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8127 -0.9261 -2.2101 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1482 -47.2825 -54.7537 -2.9251 -4.7670 0.2153

JOB |

Energies

Energy Value Units
SCF Done: -458.397441998 Eh
Zero-point correction 0.131761 Eh
Thermal correction to Energy 0.140955 Eh
Thermal correction to Enthalpy 0.141899 Eh
Thermal correction to Gibbs Free Energy 0.097355 Eh
Sum of electronic and zero-point Energies -458.265681 Eh
Sum of electronic and thermal Energies -458.256487 Eh
Sum of electronic and thermal Enthalpies -458.255543 Eh
Sum of electronic and thermal Free Energies -458.300087 Eh

Spin

S^2

S**2 before annihilation = 0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8127 -0.9261 -2.2101 3.6951

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.1482 -47.2825 -54.7537 -2.9251 -4.7670 0.2153

Report data Creative Commons License
This HTML file Creative Commons License