GENERAL INFO

Title: /19 19_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474296
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H12BN4O3
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: -856.892429148 Eh

Spin

S^2

S**2 before annihilation = 0.7977

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3955 -4.7966 -0.4284 12.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0136 -104.4486 -99.3438 -3.6491 -4.9805 9.1037

JOB |

Energies

Energy Value Units
SCF Done: -856.892429148 Eh
Zero-point correction 0.229117 Eh
Thermal correction to Energy 0.245716 Eh
Thermal correction to Enthalpy 0.246660 Eh
Thermal correction to Gibbs Free Energy 0.182060 Eh
Sum of electronic and zero-point Energies -856.663312 Eh
Sum of electronic and thermal Energies -856.646713 Eh
Sum of electronic and thermal Enthalpies -856.645769 Eh
Sum of electronic and thermal Free Energies -856.710370 Eh

Spin

S^2

S**2 before annihilation = 0.7977

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3955 -4.7966 -0.4284 12.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0136 -104.4486 -99.3438 -3.6491 -4.9805 9.1037

JOB |

Energies

Energy Value Units
SCF Done: -857.841216739 Eh

Energy Value Units
HF -857.8412167 Eh

Spin

S^2

S**2 before annihilation = 0.7957

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6271 -4.8212 -0.3723 12.5926

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8523 -105.4873 -100.0698 -3.5150 -5.0567 9.3650

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