GENERAL INFO

Title: /90 90_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475974
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: -547.880994410 Eh

Spin

S^2

S**2 before annihilation = 0.7655

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 0.7824 -3.4505 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2460 -83.3355 -82.6768 -2.0730 -2.9422 0.0437

JOB |

Energies

Energy Value Units
SCF Done: -547.880994410 Eh
Zero-point correction 0.305141 Eh
Thermal correction to Energy 0.319888 Eh
Thermal correction to Enthalpy 0.320832 Eh
Thermal correction to Gibbs Free Energy 0.262007 Eh
Sum of electronic and zero-point Energies -547.575853 Eh
Sum of electronic and thermal Energies -547.561107 Eh
Sum of electronic and thermal Enthalpies -547.560163 Eh
Sum of electronic and thermal Free Energies -547.618988 Eh

Spin

S^2

S**2 before annihilation = 0.7655

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 0.7824 -3.4505 3.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2460 -83.3355 -82.6768 -2.0730 -2.9422 0.0437

JOB |

Energies

Energy Value Units
SCF Done: -548.476164406 Eh

Energy Value Units
HF -548.4761644 Eh

Spin

S^2

S**2 before annihilation = 0.7650

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1166 0.7612 -3.3553 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8012 -83.9190 -83.2159 -2.0334 -2.4727 0.1923

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