GENERAL INFO

Title: /42 42_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474834
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BNO
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: -545.515320774 Eh

Spin

S^2

S**2 before annihilation = 0.7876

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 1.9231 0.4501 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4781 -77.2273 -79.6307 1.2539 2.0557 4.4507

JOB |

Energies

Energy Value Units
SCF Done: -545.515320774 Eh
Zero-point correction 0.255069 Eh
Thermal correction to Energy 0.269434 Eh
Thermal correction to Enthalpy 0.270379 Eh
Thermal correction to Gibbs Free Energy 0.213948 Eh
Sum of electronic and zero-point Energies -545.260252 Eh
Sum of electronic and thermal Energies -545.245886 Eh
Sum of electronic and thermal Enthalpies -545.244942 Eh
Sum of electronic and thermal Free Energies -545.301373 Eh

Spin

S^2

S**2 before annihilation = 0.7876

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8123 1.9231 0.4501 3.4366

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4781 -77.2273 -79.6307 1.2539 2.0557 4.4507

JOB |

Energies

Energy Value Units
SCF Done: -546.108918289 Eh

Energy Value Units
HF -546.1089183 Eh

Spin

S^2

S**2 before annihilation = 0.7859

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7498 1.7869 0.3566 3.2987

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1125 -78.3275 -80.4190 0.8981 1.9692 4.3099

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