GENERAL INFO

Title: /77 77_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475651
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H32B3N6O
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: -1182.33023907 Eh

Spin

S^2

S**2 before annihilation = 0.7858

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9022 0.8497 -0.1320 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6205 -153.0905 -173.1170 -8.0691 -5.4182 -3.7528

JOB |

Energies

Energy Value Units
SCF Done: -1182.33023907 Eh
Zero-point correction 0.506512 Eh
Thermal correction to Energy 0.535253 Eh
Thermal correction to Enthalpy 0.536198 Eh
Thermal correction to Gibbs Free Energy 0.448289 Eh
Sum of electronic and zero-point Energies -1181.823727 Eh
Sum of electronic and thermal Energies -1181.794986 Eh
Sum of electronic and thermal Enthalpies -1181.794041 Eh
Sum of electronic and thermal Free Energies -1181.881950 Eh

Spin

S^2

S**2 before annihilation = 0.7858

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9022 0.8497 -0.1320 3.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6205 -153.0905 -173.1170 -8.0691 -5.4182 -3.7528

JOB |

Energies

Energy Value Units
SCF Done: -1183.59739208 Eh

Energy Value Units
HF -1183.5973921 Eh

Spin

S^2

S**2 before annihilation = 0.7850

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0048 0.7978 0.0213 3.1089

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4916 -153.9315 -174.1707 -7.7666 -5.9958 -3.9098

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