GENERAL INFO

Title: /No metal system entry3 Metal-free TS1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/499773
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: -728.893898075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7805 -4.7498 0.4235 4.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4460 -109.2071 -92.3696 8.2842 -6.5914 2.8734

JOB |

Energies

Energy Value Units
SCF Done: -728.893898075 Eh
Zero-point correction 0.243190 Eh
Thermal correction to Energy 0.256127 Eh
Thermal correction to Enthalpy 0.257071 Eh
Thermal correction to Gibbs Free Energy 0.202636 Eh
Sum of electronic and zero-point Energies -728.650708 Eh
Sum of electronic and thermal Energies -728.637772 Eh
Sum of electronic and thermal Enthalpies -728.636827 Eh
Sum of electronic and thermal Free Energies -728.691262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7805 -4.7498 0.4235 4.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4459 -109.2071 -92.3696 8.2842 -6.5914 2.8734

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