GENERAL INFO

Title: /M062X Q_MA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479085
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C13H13NO2
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: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.056180539 Eh

Spin

S^2

S**2 before annihilation = 0.7831

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2504 1.2460 2.0096 11.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5667 -70.8057 -86.5314 -6.3752 2.4272 0.3947

JOB |

Energies

Energy Value Units
SCF Done: -708.056180539 Eh
Zero-point correction 0.234565 Eh
Thermal correction to Energy 0.248915 Eh
Thermal correction to Enthalpy 0.249859 Eh
Thermal correction to Gibbs Free Energy 0.190047 Eh
Sum of electronic and zero-point Energies -707.821616 Eh
Sum of electronic and thermal Energies -707.807265 Eh
Sum of electronic and thermal Enthalpies -707.806321 Eh
Sum of electronic and thermal Free Energies -707.866133 Eh

Spin

S^2

S**2 before annihilation = 0.7831

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2504 1.2460 2.0096 11.4962

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.5668 -70.8057 -86.5314 -6.3752 2.4272 0.3947

Report data Creative Commons License
This HTML file Creative Commons License