GENERAL INFO

Title: /115 115_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476495
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H27BN3O7
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: -1454.34155969 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 -5.1508 0.2484 5.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9733 -143.2107 -184.0745 -1.5817 3.3125 0.8096

JOB |

Energies

Energy Value Units
SCF Done: -1454.34155969 Eh
Zero-point correction 0.458983 Eh
Thermal correction to Energy 0.490209 Eh
Thermal correction to Enthalpy 0.491154 Eh
Thermal correction to Gibbs Free Energy 0.392347 Eh
Sum of electronic and zero-point Energies -1453.882577 Eh
Sum of electronic and thermal Energies -1453.851350 Eh
Sum of electronic and thermal Enthalpies -1453.850406 Eh
Sum of electronic and thermal Free Energies -1453.949212 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 -5.1508 0.2483 5.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9733 -143.2107 -184.0745 -1.5818 3.3125 0.8096

JOB |

Energies

Energy Value Units
SCF Done: -1455.95185913 Eh

Energy Value Units
HF -1455.9518591 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7614 -5.1713 0.1869 5.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3302 -144.9246 -184.9742 -1.8450 2.8627 0.6514

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