GENERAL INFO

Title: /52 52_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477239
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BN2O4
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: -940.431080856 Eh

Spin

S^2

S**2 before annihilation = 0.7600

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6487 1.6732 -3.5800 8.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0110 -104.9323 -122.6548 -7.5669 -4.7066 -1.7153

JOB |

Energies

Energy Value Units
SCF Done: -940.431080856 Eh
Zero-point correction 0.305960 Eh
Thermal correction to Energy 0.326307 Eh
Thermal correction to Enthalpy 0.327251 Eh
Thermal correction to Gibbs Free Energy 0.253313 Eh
Sum of electronic and zero-point Energies -940.125121 Eh
Sum of electronic and thermal Energies -940.104774 Eh
Sum of electronic and thermal Enthalpies -940.103830 Eh
Sum of electronic and thermal Free Energies -940.177768 Eh

Spin

S^2

S**2 before annihilation = 0.7600

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6487 1.6732 -3.5800 8.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0110 -104.9323 -122.6548 -7.5669 -4.7066 -1.7153

JOB |

Energies

Energy Value Units
SCF Done: -941.471151396 Eh

Energy Value Units
HF -941.4711514 Eh

Spin

S^2

S**2 before annihilation = 0.7599

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5368 1.6137 -3.7259 8.5610

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9000 -105.8153 -123.3907 -7.6053 -4.7828 -2.3344

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