GENERAL INFO

Title: /20 20_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474340
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H13BN3O2
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: -765.713610154 Eh

Spin

S^2

S**2 before annihilation = 0.7911

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4022 -3.2633 -0.0856 8.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4835 -93.1463 -98.5146 3.5043 -6.5644 3.0174

JOB |

Energies

Energy Value Units
SCF Done: -765.713610154 Eh
Zero-point correction 0.235485 Eh
Thermal correction to Energy 0.251019 Eh
Thermal correction to Enthalpy 0.251963 Eh
Thermal correction to Gibbs Free Energy 0.189911 Eh
Sum of electronic and zero-point Energies -765.478125 Eh
Sum of electronic and thermal Energies -765.462591 Eh
Sum of electronic and thermal Enthalpies -765.461647 Eh
Sum of electronic and thermal Free Energies -765.523699 Eh

Spin

S^2

S**2 before annihilation = 0.7911

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4022 -3.2633 -0.0856 8.0901

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4835 -93.1463 -98.5146 3.5043 -6.5644 3.0174

JOB |

Energies

Energy Value Units
SCF Done: -766.553538014 Eh

Energy Value Units
HF -766.553538 Eh

Spin

S^2

S**2 before annihilation = 0.7894

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7335 -3.2321 -0.1044 8.3824

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4484 -93.5290 -99.3911 4.2359 -6.8782 2.9538

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