GENERAL INFO

Title: /16 16_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474227
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H17BNO5
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: -1036.41221846 Eh

Spin

S^2

S**2 before annihilation = 0.7681

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2734 -2.1010 -1.9393 10.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3181 -130.0028 -124.4239 22.3620 0.9370 -7.7383

JOB |

Energies

Energy Value Units
SCF Done: -1036.41221846 Eh
Zero-point correction 0.303240 Eh
Thermal correction to Energy 0.324710 Eh
Thermal correction to Enthalpy 0.325654 Eh
Thermal correction to Gibbs Free Energy 0.249393 Eh
Sum of electronic and zero-point Energies -1036.108979 Eh
Sum of electronic and thermal Energies -1036.087509 Eh
Sum of electronic and thermal Enthalpies -1036.086565 Eh
Sum of electronic and thermal Free Energies -1036.162825 Eh

Spin

S^2

S**2 before annihilation = 0.7681

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2734 -2.1010 -1.9393 10.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3180 -130.0028 -124.4239 22.3620 0.9370 -7.7383

JOB |

Energies

Energy Value Units
SCF Done: -1037.56121613 Eh

Energy Value Units
HF -1037.5612161 Eh

Spin

S^2

S**2 before annihilation = 0.7671

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3907 -1.9982 -2.1461 10.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6817 -131.3072 -124.6538 22.8455 0.8076 -8.1457

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