GENERAL INFO

Title: /61 61_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475300
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C33H48BN2O
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: -1494.42607847 Eh

Spin

S^2

S**2 before annihilation = 0.7861

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4409 -0.0552 -1.8051 1.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5614 -218.4476 -223.2216 0.6187 -0.7648 3.7005

JOB |

Energies

Energy Value Units
SCF Done: -1494.42607847 Eh
Zero-point correction 0.747761 Eh
Thermal correction to Energy 0.787664 Eh
Thermal correction to Enthalpy 0.788608 Eh
Thermal correction to Gibbs Free Energy 0.676016 Eh
Sum of electronic and zero-point Energies -1493.678318 Eh
Sum of electronic and thermal Energies -1493.638415 Eh
Sum of electronic and thermal Enthalpies -1493.637471 Eh
Sum of electronic and thermal Free Energies -1493.750063 Eh

Spin

S^2

S**2 before annihilation = 0.7861

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4409 -0.0552 -1.8051 1.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.5613 -218.4477 -223.2216 0.6187 -0.7648 3.7005

JOB |

Energies

Energy Value Units
SCF Done: -1496.01380411 Eh

Energy Value Units
HF -1496.0138041 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3516 -0.1085 -1.8467 1.8830

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.6706 -221.0080 -225.5530 0.4101 -0.4868 3.0029

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