GENERAL INFO

Title: /90 90_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475968
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H21BNO2
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: -661.117533992 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 1.1345 -1.2051 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9324 -87.0921 -95.1102 2.7379 11.4525 -4.6595

JOB |

Energies

Energy Value Units
SCF Done: -661.117533992 Eh
Zero-point correction 0.316432 Eh
Thermal correction to Energy 0.333073 Eh
Thermal correction to Enthalpy 0.334017 Eh
Thermal correction to Gibbs Free Energy 0.269343 Eh
Sum of electronic and zero-point Energies -660.801102 Eh
Sum of electronic and thermal Energies -660.784461 Eh
Sum of electronic and thermal Enthalpies -660.783517 Eh
Sum of electronic and thermal Free Energies -660.848191 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0037 1.1345 -1.2051 2.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9324 -87.0921 -95.1102 2.7379 11.4525 -4.6595

JOB |

Energies

Energy Value Units
SCF Done: -661.842922771 Eh

Energy Value Units
HF -661.8429228 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7655 1.0714 -0.9431 2.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4925 -87.7561 -95.7019 2.6330 11.4766 -4.5975

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