GENERAL INFO

Title: /79 79_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475685
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H25BN3O4
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: -1037.47170126 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 1.0228 1.3112 5.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7597 -129.5330 -138.5705 -0.2574 14.0567 -3.2976

JOB |

Energies

Energy Value Units
SCF Done: -1037.47170126 Eh
Zero-point correction 0.393725 Eh
Thermal correction to Energy 0.418674 Eh
Thermal correction to Enthalpy 0.419618 Eh
Thermal correction to Gibbs Free Energy 0.338029 Eh
Sum of electronic and zero-point Energies -1037.077976 Eh
Sum of electronic and thermal Energies -1037.053027 Eh
Sum of electronic and thermal Enthalpies -1037.052083 Eh
Sum of electronic and thermal Free Energies -1037.133672 Eh

Spin

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3472 1.0228 1.3112 5.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7598 -129.5330 -138.5705 -0.2574 14.0567 -3.2976

JOB |

Energies

Energy Value Units
SCF Done: -1038.61539570 Eh

Energy Value Units
HF -1038.6153957 Eh

Spin

S^2

S**2 before annihilation = 0.7564

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4540 1.0311 1.3338 5.7087

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7460 -131.4282 -139.9878 -0.0782 14.4353 -3.7283

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