GENERAL INFO

Title: /60 60_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475268
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H32BN2O2
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: -1103.16312880 Eh

Spin

S^2

S**2 before annihilation = 0.7776

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 8.5521 -0.8182 8.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5402 -162.5491 -158.1254 11.3859 8.9243 -0.8462

JOB |

Energies

Energy Value Units
SCF Done: -1103.16312880 Eh
Zero-point correction 0.501912 Eh
Thermal correction to Energy 0.530445 Eh
Thermal correction to Enthalpy 0.531389 Eh
Thermal correction to Gibbs Free Energy 0.441318 Eh
Sum of electronic and zero-point Energies -1102.661217 Eh
Sum of electronic and thermal Energies -1102.632684 Eh
Sum of electronic and thermal Enthalpies -1102.631740 Eh
Sum of electronic and thermal Free Energies -1102.721810 Eh

Spin

S^2

S**2 before annihilation = 0.7776

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1192 8.5521 -0.8182 8.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5402 -162.5492 -158.1254 11.3859 8.9243 -0.8462

JOB |

Energies

Energy Value Units
SCF Done: -1104.35389715 Eh

Energy Value Units
HF -1104.3538972 Eh

Spin

S^2

S**2 before annihilation = 0.7772

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4124 8.6614 -0.6805 8.6979

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5149 -164.2159 -159.3701 12.3916 8.8610 -1.0011

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