GENERAL INFO

Title: /94 94_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476052
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BNO
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: -547.871039432 Eh

Spin

S^2

S**2 before annihilation = 0.7742

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 4.9456 -0.5645 5.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1049 -93.2469 -80.5284 -3.5582 2.3003 -0.5012

JOB |

Energies

Energy Value Units
SCF Done: -547.871039432 Eh
Zero-point correction 0.305177 Eh
Thermal correction to Energy 0.319049 Eh
Thermal correction to Enthalpy 0.319993 Eh
Thermal correction to Gibbs Free Energy 0.263574 Eh
Sum of electronic and zero-point Energies -547.565863 Eh
Sum of electronic and thermal Energies -547.551990 Eh
Sum of electronic and thermal Enthalpies -547.551046 Eh
Sum of electronic and thermal Free Energies -547.607465 Eh

Spin

S^2

S**2 before annihilation = 0.7742

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0805 4.9456 -0.5645 5.3950

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1049 -93.2469 -80.5284 -3.5582 2.3003 -0.5012

JOB |

Energies

Energy Value Units
SCF Done: -548.466141669 Eh

Energy Value Units
HF -548.4661417 Eh

Spin

S^2

S**2 before annihilation = 0.7730

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1953 4.8845 -0.5020 5.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5789 -93.5098 -80.9380 -3.1816 2.2167 -0.4466

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