GENERAL INFO

Title: /20 20_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474345
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H13BN3O
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: -652.475277210 Eh

Spin

S^2

S**2 before annihilation = 0.7916

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 -1.5590 -0.9119 2.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0961 -92.3301 -88.2720 -4.1985 0.4991 -0.8930

JOB |

Energies

Energy Value Units
SCF Done: -652.475277210 Eh
Zero-point correction 0.224067 Eh
Thermal correction to Energy 0.237960 Eh
Thermal correction to Enthalpy 0.238904 Eh
Thermal correction to Gibbs Free Energy 0.181552 Eh
Sum of electronic and zero-point Energies -652.251210 Eh
Sum of electronic and thermal Energies -652.237317 Eh
Sum of electronic and thermal Enthalpies -652.236373 Eh
Sum of electronic and thermal Free Energies -652.293725 Eh

Spin

S^2

S**2 before annihilation = 0.7916

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7409 -1.5590 -0.9119 2.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0961 -92.3301 -88.2720 -4.1985 0.4991 -0.8930

JOB |

Energies

Energy Value Units
SCF Done: -653.186517125 Eh

Energy Value Units
HF -653.1865171 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1564 -1.5998 -0.8049 2.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2574 -92.9178 -89.0809 -4.6093 0.1595 -1.1071

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