GENERAL INFO

Title: /22 22_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474364
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H17BN3O
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: -959.437349537 Eh

Spin

S^2

S**2 before annihilation = 0.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 1.7151 0.2764 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6592 -121.5178 -138.3007 -1.5753 -1.9859 -1.8552

JOB |

Energies

Energy Value Units
SCF Done: -959.437349537 Eh
Zero-point correction 0.320129 Eh
Thermal correction to Energy 0.339083 Eh
Thermal correction to Enthalpy 0.340027 Eh
Thermal correction to Gibbs Free Energy 0.271938 Eh
Sum of electronic and zero-point Energies -959.117220 Eh
Sum of electronic and thermal Energies -959.098267 Eh
Sum of electronic and thermal Enthalpies -959.097323 Eh
Sum of electronic and thermal Free Energies -959.165412 Eh

Spin

S^2

S**2 before annihilation = 0.7917

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7980 1.7151 0.2764 1.9117

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6592 -121.5178 -138.3007 -1.5753 -1.9859 -1.8552

JOB |

Energies

Energy Value Units
SCF Done: -960.462040104 Eh

Energy Value Units
HF -960.4620401 Eh

Spin

S^2

S**2 before annihilation = 0.7901

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6634 1.6343 0.1983 1.7750

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1724 -121.9560 -139.3729 -1.0950 -1.6161 -1.9152

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