GENERAL INFO

Title: /110 110_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476388
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H31BN3O3
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: -1574.96601065 Eh

Spin

S^2

S**2 before annihilation = 0.7793

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2851 -3.0861 0.5582 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0223 -205.6749 -217.0154 -4.0979 13.1799 5.5737

JOB |

Energies

Energy Value Units
SCF Done: -1574.96601065 Eh
Zero-point correction 0.559999 Eh
Thermal correction to Energy 0.592605 Eh
Thermal correction to Enthalpy 0.593549 Eh
Thermal correction to Gibbs Free Energy 0.491373 Eh
Sum of electronic and zero-point Energies -1574.406012 Eh
Sum of electronic and thermal Energies -1574.373406 Eh
Sum of electronic and thermal Enthalpies -1574.372461 Eh
Sum of electronic and thermal Free Energies -1574.474637 Eh

Spin

S^2

S**2 before annihilation = 0.7793

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2851 -3.0861 0.5582 4.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.0222 -205.6749 -217.0154 -4.0979 13.1799 5.5737

JOB |

Energies

Energy Value Units
SCF Done: -1576.65364748 Eh

Energy Value Units
HF -1576.6536475 Eh

Spin

S^2

S**2 before annihilation = 0.7789

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5001 -3.3867 0.7544 4.9285

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0739 -207.2105 -218.0626 -4.2083 13.3303 6.1800

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