GENERAL INFO

Title: /No metal system entry3 Metal-free TS2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499775
Program: Gaussian 16 ES64L-G16RevC.01
Author: Cao, Yumeng
Formula: C13H14O3
Calculation type: Geometry optimization TS
Method(s): b3lyp
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: -728.928390103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7627 -2.7555 0.3291 4.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2367 -106.7051 -90.2943 -0.2087 1.7787 3.1061

JOB |

Energies

Energy Value Units
SCF Done: -728.928390103 Eh
Zero-point correction 0.243487 Eh
Thermal correction to Energy 0.256976 Eh
Thermal correction to Enthalpy 0.257920 Eh
Thermal correction to Gibbs Free Energy 0.201931 Eh
Sum of electronic and zero-point Energies -728.684903 Eh
Sum of electronic and thermal Energies -728.671414 Eh
Sum of electronic and thermal Enthalpies -728.670470 Eh
Sum of electronic and thermal Free Energies -728.726459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7627 -2.7555 0.3291 4.6754

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2367 -106.7051 -90.2943 -0.2087 1.7787 3.1061

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