GENERAL INFO

Title: /50 50_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475040
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H23B2N4O2
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: -965.562499803 Eh

Spin

S^2

S**2 before annihilation = 0.7709

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9182 -2.6078 1.0118 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3240 -127.5616 -137.9708 -1.3274 10.9501 -1.4071

JOB |

Energies

Energy Value Units
SCF Done: -965.562499803 Eh
Zero-point correction 0.370613 Eh
Thermal correction to Energy 0.393809 Eh
Thermal correction to Enthalpy 0.394753 Eh
Thermal correction to Gibbs Free Energy 0.317525 Eh
Sum of electronic and zero-point Energies -965.191887 Eh
Sum of electronic and thermal Energies -965.168691 Eh
Sum of electronic and thermal Enthalpies -965.167747 Eh
Sum of electronic and thermal Free Energies -965.244975 Eh

Spin

S^2

S**2 before annihilation = 0.7709

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9182 -2.6078 1.0118 2.9441

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3240 -127.5616 -137.9708 -1.3275 10.9501 -1.4071

JOB |

Energies

Energy Value Units
SCF Done: -966.608422286 Eh

Energy Value Units
HF -966.6084223 Eh

Spin

S^2

S**2 before annihilation = 0.7706

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1558 -2.5734 1.1848 3.0597

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3408 -128.3680 -139.1354 -1.4125 11.5072 -1.2682

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