GENERAL INFO

Title: /133 133_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476898
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C30H32BN2O
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: -1370.57414314 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 0.0323 3.9472 3.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9044 -178.4747 -205.6627 -0.4584 0.6174 7.8482

JOB |

Energies

Energy Value Units
SCF Done: -1370.57414314 Eh
Zero-point correction 0.554084 Eh
Thermal correction to Energy 0.584108 Eh
Thermal correction to Enthalpy 0.585052 Eh
Thermal correction to Gibbs Free Energy 0.491020 Eh
Sum of electronic and zero-point Energies -1370.020059 Eh
Sum of electronic and thermal Energies -1369.990036 Eh
Sum of electronic and thermal Enthalpies -1369.989091 Eh
Sum of electronic and thermal Free Energies -1370.083123 Eh

Spin

S^2

S**2 before annihilation = 0.7854

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2615 0.0323 3.9472 3.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9044 -178.4747 -205.6627 -0.4585 0.6174 7.8482

JOB |

Energies

Energy Value Units
SCF Done: -1372.02546127 Eh

Energy Value Units
HF -1372.0254613 Eh

Spin

S^2

S**2 before annihilation = 0.7848

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -0.2002 -3.8293 3.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.3253 -180.7683 -206.4562 -0.1494 0.3446 -8.2363

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