GENERAL INFO

Title: /132 132_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476867
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H30BN2O6
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: -1592.80885829 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 -1.3070 -0.4204 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4637 -191.8887 -210.6219 -5.0351 -6.3729 1.4035

JOB |

Energies

Energy Value Units
SCF Done: -1592.80885829 Eh
Zero-point correction 0.528959 Eh
Thermal correction to Energy 0.561710 Eh
Thermal correction to Enthalpy 0.562654 Eh
Thermal correction to Gibbs Free Energy 0.457349 Eh
Sum of electronic and zero-point Energies -1592.279899 Eh
Sum of electronic and thermal Energies -1592.247148 Eh
Sum of electronic and thermal Enthalpies -1592.246204 Eh
Sum of electronic and thermal Free Energies -1592.351509 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 -1.3070 -0.4204 1.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.4637 -191.8887 -210.6219 -5.0351 -6.3729 1.4035

JOB |

Energies

Energy Value Units
SCF Done: -1594.54694778 Eh

Energy Value Units
HF -1594.5469478 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4324 -1.5470 0.3638 1.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7274 -192.1315 -211.3462 4.8366 -6.1368 -0.6596

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