GENERAL INFO

Title: /43 43_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474864
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -622.851771045 Eh

Spin

S^2

S**2 before annihilation = 0.8070

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -1.6906 -0.9933 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1068 -96.5076 -88.8572 3.4848 1.5184 -1.7248

JOB |

Energies

Energy Value Units
SCF Done: -622.851771045 Eh
Zero-point correction 0.292994 Eh
Thermal correction to Energy 0.308006 Eh
Thermal correction to Enthalpy 0.308950 Eh
Thermal correction to Gibbs Free Energy 0.250130 Eh
Sum of electronic and zero-point Energies -622.558777 Eh
Sum of electronic and thermal Energies -622.543765 Eh
Sum of electronic and thermal Enthalpies -622.542821 Eh
Sum of electronic and thermal Free Energies -622.601641 Eh

Spin

S^2

S**2 before annihilation = 0.8070

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6092 -1.6906 -0.9933 2.5366

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1068 -96.5076 -88.8572 3.4848 1.5184 -1.7248

JOB |

Energies

Energy Value Units
SCF Done: -623.522879538 Eh

Energy Value Units
HF -623.5228795 Eh

Spin

S^2

S**2 before annihilation = 0.8052

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5341 -1.6058 -0.8924 2.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2544 -97.0626 -89.5032 3.2991 1.2995 -1.9519

Report data Creative Commons License
This HTML file Creative Commons License