GENERAL INFO

Title: /22 22_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474376
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H19BN3O4
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: -1262.23768672 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4360 1.2672 4.0842 4.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8160 -147.4420 -171.0020 7.7067 -6.1376 -7.3299

JOB |

Energies

Energy Value Units
SCF Done: -1262.23768672 Eh
Zero-point correction 0.365720 Eh
Thermal correction to Energy 0.390034 Eh
Thermal correction to Enthalpy 0.390979 Eh
Thermal correction to Gibbs Free Energy 0.309292 Eh
Sum of electronic and zero-point Energies -1261.871967 Eh
Sum of electronic and thermal Energies -1261.847652 Eh
Sum of electronic and thermal Enthalpies -1261.846708 Eh
Sum of electronic and thermal Free Energies -1261.928395 Eh

Spin

S^2

S**2 before annihilation = 0.7612

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4360 1.2672 4.0842 4.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8160 -147.4420 -171.0021 7.7067 -6.1376 -7.3299

JOB |

Energies

Energy Value Units
SCF Done: -1263.61110080 Eh

Energy Value Units
HF -1263.6111008 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4997 1.2950 4.1423 5.0084

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5350 -148.2259 -172.3808 8.0290 -6.6820 -7.6031

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