GENERAL INFO

Title: /69 69_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475475
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H20BN2O
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: -678.121292474 Eh

Spin

S^2

S**2 before annihilation = 0.8049

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 -0.3817 -1.7126 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8152 -95.6118 -102.1100 1.2426 -2.6555 -5.0048

JOB |

Energies

Energy Value Units
SCF Done: -678.121292474 Eh
Zero-point correction 0.308146 Eh
Thermal correction to Energy 0.324792 Eh
Thermal correction to Enthalpy 0.325736 Eh
Thermal correction to Gibbs Free Energy 0.260675 Eh
Sum of electronic and zero-point Energies -677.813146 Eh
Sum of electronic and thermal Energies -677.796501 Eh
Sum of electronic and thermal Enthalpies -677.795557 Eh
Sum of electronic and thermal Free Energies -677.860618 Eh

Spin

S^2

S**2 before annihilation = 0.8049

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2408 -0.3817 -1.7126 2.1490

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8152 -95.6118 -102.1100 1.2426 -2.6555 -5.0048

JOB |

Energies

Energy Value Units
SCF Done: -678.854437725 Eh

Energy Value Units
HF -678.8544377 Eh

Spin

S^2

S**2 before annihilation = 0.8037

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4791 -0.4239 -1.6162 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3322 -96.1415 -102.7842 1.1149 -2.2049 -4.9667

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