GENERAL INFO

Title: /23 23_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474382
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H19BNO
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: -927.392741410 Eh

Spin

S^2

S**2 before annihilation = 0.7867

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 0.1391 1.1993 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1994 -123.7691 -139.5376 -4.3679 -2.8443 -1.6331

JOB |

Energies

Energy Value Units
SCF Done: -927.392741410 Eh
Zero-point correction 0.343295 Eh
Thermal correction to Energy 0.362781 Eh
Thermal correction to Enthalpy 0.363726 Eh
Thermal correction to Gibbs Free Energy 0.293661 Eh
Sum of electronic and zero-point Energies -927.049447 Eh
Sum of electronic and thermal Energies -927.029960 Eh
Sum of electronic and thermal Enthalpies -927.029016 Eh
Sum of electronic and thermal Free Energies -927.099081 Eh

Spin

S^2

S**2 before annihilation = 0.7867

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2799 0.1391 1.1993 4.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1994 -123.7691 -139.5376 -4.3679 -2.8443 -1.6331

JOB |

Energies

Energy Value Units
SCF Done: -928.377726899 Eh

Energy Value Units
HF -928.3777269 Eh

Spin

S^2

S**2 before annihilation = 0.7854

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0331 0.1650 1.1387 4.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2437 -124.1968 -140.5994 -4.1183 -2.5369 -1.5966

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