GENERAL INFO

Title: TS_G_L_acc_c7_me
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/216086
Program: Gaussian 16 ES64L-G16RevA.03
Author: Laconsay, Croix
Formula: C11H12O
Calculation type: Geometry optimization TS
Method(s): RPW6B95
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: -501.812744757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 1.2538 0.0179 1.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7030 -69.6705 -72.4467 2.2793 -0.4091 1.0207

JOB |

Energies

Energy Value Units
SCF Done: -501.812744757 Eh
Zero-point correction 0.199655 Eh
Thermal correction to Energy 0.210340 Eh
Thermal correction to Enthalpy 0.211284 Eh
Thermal correction to Gibbs Free Energy 0.163439 Eh
Sum of electronic and zero-point Energies -501.613090 Eh
Sum of electronic and thermal Energies -501.602405 Eh
Sum of electronic and thermal Enthalpies -501.601461 Eh
Sum of electronic and thermal Free Energies -501.649306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5304 1.2538 0.0179 1.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7030 -69.6705 -72.4467 2.2793 -0.4091 1.0207

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