GENERAL INFO

Title: /119 119_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476592
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BN3OP
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: -963.447138214 Eh

Spin

S^2

S**2 before annihilation = 0.7861

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2754 0.8528 2.4002 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7377 -100.3186 -102.7787 6.6194 3.9309 1.0457

JOB |

Energies

Energy Value Units
SCF Done: -963.447138214 Eh
Zero-point correction 0.358245 Eh
Thermal correction to Energy 0.380280 Eh
Thermal correction to Enthalpy 0.381225 Eh
Thermal correction to Gibbs Free Energy 0.305770 Eh
Sum of electronic and zero-point Energies -963.088894 Eh
Sum of electronic and thermal Energies -963.066858 Eh
Sum of electronic and thermal Enthalpies -963.065914 Eh
Sum of electronic and thermal Free Energies -963.141369 Eh

Spin

S^2

S**2 before annihilation = 0.7861

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2754 0.8528 2.4001 4.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7377 -100.3186 -102.7787 6.6194 3.9309 1.0457

JOB |

Energies

Energy Value Units
SCF Done: -964.267387815 Eh

Energy Value Units
HF -964.2673878 Eh

Spin

S^2

S**2 before annihilation = 0.7849

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2338 0.7693 2.2886 4.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0065 -101.5181 -103.6533 6.4295 3.5096 1.1379

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