GENERAL INFO

Title: /30 30_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474552
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H16BN2O4
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: -901.153494461 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -2.2292 1.1624 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7614 -104.6773 -117.0084 -0.7421 14.3560 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -901.153494461 Eh
Zero-point correction 0.276208 Eh
Thermal correction to Energy 0.295303 Eh
Thermal correction to Enthalpy 0.296247 Eh
Thermal correction to Gibbs Free Energy 0.225022 Eh
Sum of electronic and zero-point Energies -900.877286 Eh
Sum of electronic and thermal Energies -900.858192 Eh
Sum of electronic and thermal Enthalpies -900.857247 Eh
Sum of electronic and thermal Free Energies -900.928472 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9466 -2.2292 1.1623 5.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7614 -104.6773 -117.0084 -0.7421 14.3560 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -902.152560468 Eh

Energy Value Units
HF -902.1525605 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8460 -2.1871 1.2251 5.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1835 -105.6483 -118.2337 -0.8100 14.9139 -1.8985

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