GENERAL INFO

Title: /107 107_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476320
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H31BN3O5
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: -1534.92257663 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3304 -4.9807 1.8726 5.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2528 -215.9041 -191.5335 -3.8637 3.8131 4.1042

JOB |

Energies

Energy Value Units
SCF Done: -1534.92257663 Eh
Zero-point correction 0.532703 Eh
Thermal correction to Energy 0.565400 Eh
Thermal correction to Enthalpy 0.566344 Eh
Thermal correction to Gibbs Free Energy 0.465277 Eh
Sum of electronic and zero-point Energies -1534.389873 Eh
Sum of electronic and thermal Energies -1534.357177 Eh
Sum of electronic and thermal Enthalpies -1534.356232 Eh
Sum of electronic and thermal Free Energies -1534.457299 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3304 -4.9807 1.8726 5.8091

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2529 -215.9041 -191.5335 -3.8637 3.8130 4.1042

JOB |

Energies

Energy Value Units
SCF Done: -1536.59465753 Eh

Energy Value Units
HF -1536.5946575 Eh

Spin

S^2

S**2 before annihilation = 0.7588

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2452 -5.0710 1.8283 5.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9897 -217.2649 -192.9343 -4.4053 3.9377 4.4360

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