GENERAL INFO

Title: /55 55_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475154
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H36BN2O
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: -1144.62059684 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -2.7387 0.2149 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5135 -162.4802 -173.2767 -4.6303 -5.4241 3.2623

JOB |

Energies

Energy Value Units
SCF Done: -1144.62059684 Eh
Zero-point correction 0.568599 Eh
Thermal correction to Energy 0.595679 Eh
Thermal correction to Enthalpy 0.596623 Eh
Thermal correction to Gibbs Free Energy 0.508709 Eh
Sum of electronic and zero-point Energies -1144.051997 Eh
Sum of electronic and thermal Energies -1144.024918 Eh
Sum of electronic and thermal Enthalpies -1144.023974 Eh
Sum of electronic and thermal Free Energies -1144.111887 Eh

Spin

S^2

S**2 before annihilation = 0.7891

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7488 -2.7387 0.2149 2.8473

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5135 -162.4802 -173.2767 -4.6303 -5.4241 3.2623

JOB |

Energies

Energy Value Units
SCF Done: -1145.83638110 Eh

Energy Value Units
HF -1145.8363811 Eh

Spin

S^2

S**2 before annihilation = 0.7882

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6913 -2.9040 0.2986 3.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8122 -164.3284 -174.0349 -3.8855 -5.6208 3.5046

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