GENERAL INFO

Title: /14 14_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474186
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H13BN3O3
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: -878.936513162 Eh

Spin

S^2

S**2 before annihilation = 0.7985

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8226 -4.2496 -0.1318 11.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7733 -108.8590 -107.5807 -4.1905 -4.9142 7.8651

JOB |

Energies

Energy Value Units
SCF Done: -878.936513162 Eh
Zero-point correction 0.245950 Eh
Thermal correction to Energy 0.263017 Eh
Thermal correction to Enthalpy 0.263961 Eh
Thermal correction to Gibbs Free Energy 0.198775 Eh
Sum of electronic and zero-point Energies -878.690563 Eh
Sum of electronic and thermal Energies -878.673496 Eh
Sum of electronic and thermal Enthalpies -878.672552 Eh
Sum of electronic and thermal Free Energies -878.737738 Eh

Spin

S^2

S**2 before annihilation = 0.7985

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8226 -4.2496 -0.1318 11.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7733 -108.8590 -107.5807 -4.1905 -4.9142 7.8651

JOB |

Energies

Energy Value Units
SCF Done: -879.903919988 Eh

Energy Value Units
HF -879.90392 Eh

Spin

S^2

S**2 before annihilation = 0.7958

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.2239 -4.2707 -0.1113 12.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1837 -109.7085 -108.1765 -4.0824 -5.0117 8.3499

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