GENERAL INFO

Title: /20 20_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474337
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H15BN3O4
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: -955.273820774 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5421 -0.0095 2.0361 5.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5745 -114.2494 -121.0230 -0.3451 15.1117 -2.1013

JOB |

Energies

Energy Value Units
SCF Done: -955.273820774 Eh
Zero-point correction 0.269702 Eh
Thermal correction to Energy 0.289046 Eh
Thermal correction to Enthalpy 0.289990 Eh
Thermal correction to Gibbs Free Energy 0.218702 Eh
Sum of electronic and zero-point Energies -955.004119 Eh
Sum of electronic and thermal Energies -954.984775 Eh
Sum of electronic and thermal Enthalpies -954.983831 Eh
Sum of electronic and thermal Free Energies -955.055119 Eh

Spin

S^2

S**2 before annihilation = 0.7621

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5421 -0.0095 2.0361 5.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5745 -114.2494 -121.0230 -0.3451 15.1117 -2.1013

JOB |

Energies

Energy Value Units
SCF Done: -956.332562498 Eh

Energy Value Units
HF -956.3325625 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5303 -0.0443 2.1857 5.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2615 -115.5000 -121.9004 -0.2161 15.9572 -2.6883

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