GENERAL INFO

Title: /40 41_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474803
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H15BNO4
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: -769.737917701 Eh

Spin

S^2

S**2 before annihilation = 0.7596

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0289 1.2061 5.4935 8.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6856 -98.9122 -91.7811 0.1787 -3.7551 -0.3262

JOB |

Energies

Energy Value Units
SCF Done: -769.737917701 Eh
Zero-point correction 0.243352 Eh
Thermal correction to Energy 0.260131 Eh
Thermal correction to Enthalpy 0.261076 Eh
Thermal correction to Gibbs Free Energy 0.196493 Eh
Sum of electronic and zero-point Energies -769.494565 Eh
Sum of electronic and thermal Energies -769.477786 Eh
Sum of electronic and thermal Enthalpies -769.476842 Eh
Sum of electronic and thermal Free Energies -769.541425 Eh

Spin

S^2

S**2 before annihilation = 0.7596

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0288 1.2061 5.4935 8.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6855 -98.9122 -91.7811 0.1787 -3.7551 -0.3262

JOB |

Energies

Energy Value Units
SCF Done: -770.596699562 Eh

Energy Value Units
HF -770.5966996 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1031 1.1232 5.4662 8.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9675 -99.7955 -92.2265 -0.0207 -3.6858 0.0159

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