GENERAL INFO

Title: /10 10_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474083
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H14B2N3O
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: -677.915107508 Eh

Spin

S^2

S**2 before annihilation = 0.7711

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 -3.5676 -2.2760 6.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1261 -100.4078 -94.9180 2.9500 3.3119 -3.7979

JOB |

Energies

Energy Value Units
SCF Done: -677.915107508 Eh
Zero-point correction 0.239034 Eh
Thermal correction to Energy 0.253601 Eh
Thermal correction to Enthalpy 0.254545 Eh
Thermal correction to Gibbs Free Energy 0.196815 Eh
Sum of electronic and zero-point Energies -677.676073 Eh
Sum of electronic and thermal Energies -677.661507 Eh
Sum of electronic and thermal Enthalpies -677.660562 Eh
Sum of electronic and thermal Free Energies -677.718293 Eh

Spin

S^2

S**2 before annihilation = 0.7711

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9211 -3.5676 -2.2760 6.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1261 -100.4078 -94.9180 2.9500 3.3119 -3.7979

JOB |

Energies

Energy Value Units
SCF Done: -678.650330541 Eh

Energy Value Units
HF -678.6503305 Eh

Spin

S^2

S**2 before annihilation = 0.7707

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0165 -3.5776 -2.2061 6.5445

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6094 -100.8507 -95.6989 2.6565 2.9945 -4.0841

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