GENERAL INFO

Title: /59 59_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475229
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H16BN2O2
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: -636.673246877 Eh

Spin

S^2

S**2 before annihilation = 0.7748

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8608 1.3623 -1.5114 4.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4942 -77.9749 -89.8756 3.8603 6.8702 3.1215

JOB |

Energies

Energy Value Units
SCF Done: -636.673246877 Eh
Zero-point correction 0.248185 Eh
Thermal correction to Energy 0.263799 Eh
Thermal correction to Enthalpy 0.264743 Eh
Thermal correction to Gibbs Free Energy 0.203588 Eh
Sum of electronic and zero-point Energies -636.425062 Eh
Sum of electronic and thermal Energies -636.409448 Eh
Sum of electronic and thermal Enthalpies -636.408504 Eh
Sum of electronic and thermal Free Energies -636.469659 Eh

Spin

S^2

S**2 before annihilation = 0.7748

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8608 1.3623 -1.5114 4.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4942 -77.9749 -89.8756 3.8603 6.8702 3.1215

JOB |

Energies

Energy Value Units
SCF Done: -637.375010866 Eh

Energy Value Units
HF -637.3750109 Eh

Spin

S^2

S**2 before annihilation = 0.7746

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9237 1.2142 -1.3884 4.3356

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8498 -78.5743 -90.7390 3.2786 7.1142 2.9690

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