GENERAL INFO

Title: /66 66_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475409
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H20BN2O
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: -640.016224793 Eh

Spin

S^2

S**2 before annihilation = 0.7868

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 -1.5968 0.2199 2.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3519 -89.0927 -94.6124 -1.4568 -5.3722 8.1783

JOB |

Energies

Energy Value Units
SCF Done: -640.016224793 Eh
Zero-point correction 0.300961 Eh
Thermal correction to Energy 0.318219 Eh
Thermal correction to Enthalpy 0.319163 Eh
Thermal correction to Gibbs Free Energy 0.254091 Eh
Sum of electronic and zero-point Energies -639.715264 Eh
Sum of electronic and thermal Energies -639.698006 Eh
Sum of electronic and thermal Enthalpies -639.697062 Eh
Sum of electronic and thermal Free Energies -639.762134 Eh

Spin

S^2

S**2 before annihilation = 0.7868

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2499 -1.5968 0.2199 2.7677

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3519 -89.0927 -94.6124 -1.4568 -5.3722 8.1783

JOB |

Energies

Energy Value Units
SCF Done: -640.710481805 Eh

Energy Value Units
HF -640.7104818 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3311 -1.5858 0.1763 2.8249

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1361 -89.7949 -95.7065 -1.4951 -5.4293 8.2625

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