GENERAL INFO

Title: /84 84_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475819
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H22BN4O
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: -712.604994552 Eh

Spin

S^2

S**2 before annihilation = 0.7760

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 2.9738 -1.5372 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3530 -84.7419 -103.8680 -0.9002 3.8016 0.2728

JOB |

Energies

Energy Value Units
SCF Done: -712.604994552 Eh
Zero-point correction 0.329955 Eh
Thermal correction to Energy 0.348917 Eh
Thermal correction to Enthalpy 0.349862 Eh
Thermal correction to Gibbs Free Energy 0.283723 Eh
Sum of electronic and zero-point Energies -712.275039 Eh
Sum of electronic and thermal Energies -712.256077 Eh
Sum of electronic and thermal Enthalpies -712.255133 Eh
Sum of electronic and thermal Free Energies -712.321271 Eh

Spin

S^2

S**2 before annihilation = 0.7760

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5851 2.9738 -1.5372 3.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3530 -84.7419 -103.8680 -0.9002 3.8016 0.2728

JOB |

Energies

Energy Value Units
SCF Done: -713.381758689 Eh

Energy Value Units
HF -713.3817587 Eh

Spin

S^2

S**2 before annihilation = 0.7755

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6037 2.9998 -1.5142 3.4141

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3257 -86.1264 -105.1872 -0.9923 3.7792 0.3232

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