GENERAL INFO

Title: /45 45_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474908
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN4O
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: -669.705834059 Eh

Spin

S^2

S**2 before annihilation = 0.7907

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9226 1.6067 -1.0756 4.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4676 -83.9218 -91.2011 4.0945 3.6242 -6.5590

JOB |

Energies

Energy Value Units
SCF Done: -669.705834059 Eh
Zero-point correction 0.234940 Eh
Thermal correction to Energy 0.249658 Eh
Thermal correction to Enthalpy 0.250602 Eh
Thermal correction to Gibbs Free Energy 0.191418 Eh
Sum of electronic and zero-point Energies -669.470894 Eh
Sum of electronic and thermal Energies -669.456176 Eh
Sum of electronic and thermal Enthalpies -669.455232 Eh
Sum of electronic and thermal Free Energies -669.514416 Eh

Spin

S^2

S**2 before annihilation = 0.7907

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9226 1.6067 -1.0756 4.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4676 -83.9218 -91.2011 4.0945 3.6242 -6.5590

JOB |

Energies

Energy Value Units
SCF Done: -670.438281673 Eh

Energy Value Units
HF -670.4382817 Eh

Spin

S^2

S**2 before annihilation = 0.7890

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6165 1.4036 -1.0634 4.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5767 -84.8164 -92.2822 4.6638 3.7806 -6.4742

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