GENERAL INFO

Title: /111 111_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476415
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C27H26BN2O
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: -1252.73937717 Eh

Spin

S^2

S**2 before annihilation = 0.7825

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 -2.9892 0.0468 3.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5917 -174.6006 -180.5478 10.8183 -0.6074 -2.2617

JOB |

Energies

Energy Value Units
SCF Done: -1252.73937717 Eh
Zero-point correction 0.467763 Eh
Thermal correction to Energy 0.494425 Eh
Thermal correction to Enthalpy 0.495369 Eh
Thermal correction to Gibbs Free Energy 0.407183 Eh
Sum of electronic and zero-point Energies -1252.271614 Eh
Sum of electronic and thermal Energies -1252.244952 Eh
Sum of electronic and thermal Enthalpies -1252.244008 Eh
Sum of electronic and thermal Free Energies -1252.332195 Eh

Spin

S^2

S**2 before annihilation = 0.7825

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5713 -2.9892 0.0468 3.9432

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5917 -174.6006 -180.5478 10.8183 -0.6074 -2.2617

JOB |

Energies

Energy Value Units
SCF Done: -1254.06845386 Eh

Energy Value Units
HF -1254.0684539 Eh

Spin

S^2

S**2 before annihilation = 0.7822

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3541 -2.9366 -0.0018 3.7637

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9076 -175.0979 -181.7763 10.7834 -0.4713 -2.3273

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