GENERAL INFO

Title: /41 41_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474812
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BNO2
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: -698.002370136 Eh

Spin

S^2

S**2 before annihilation = 0.8101

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9213 1.5146 0.5721 6.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1848 -89.1524 -99.5641 6.4698 -2.3826 -5.6098

JOB |

Energies

Energy Value Units
SCF Done: -698.002370136 Eh
Zero-point correction 0.293645 Eh
Thermal correction to Energy 0.311077 Eh
Thermal correction to Enthalpy 0.312021 Eh
Thermal correction to Gibbs Free Energy 0.244884 Eh
Sum of electronic and zero-point Energies -697.708725 Eh
Sum of electronic and thermal Energies -697.691294 Eh
Sum of electronic and thermal Enthalpies -697.690349 Eh
Sum of electronic and thermal Free Energies -697.757486 Eh

Spin

S^2

S**2 before annihilation = 0.8101

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9213 1.5146 0.5721 6.1387

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1848 -89.1524 -99.5641 6.4698 -2.3826 -5.6098

JOB |

Energies

Energy Value Units
SCF Done: -698.767406417 Eh

Energy Value Units
HF -698.7674064 Eh

Spin

S^2

S**2 before annihilation = 0.8082

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3861 1.3641 0.5338 6.5520

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3125 -89.6584 -100.2971 6.1824 -2.6201 -5.6011

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