GENERAL INFO

Title: /2 2_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474325
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BN5O2
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: -949.989398460 Eh

Spin

S^2

S**2 before annihilation = 0.7880

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7066 -5.4114 -0.3946 15.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4800 -128.3181 -124.3163 9.6026 0.9745 -3.3944

JOB |

Energies

Energy Value Units
SCF Done: -949.989398460 Eh
Zero-point correction 0.233577 Eh
Thermal correction to Energy 0.252624 Eh
Thermal correction to Enthalpy 0.253569 Eh
Thermal correction to Gibbs Free Energy 0.183631 Eh
Sum of electronic and zero-point Energies -949.755821 Eh
Sum of electronic and thermal Energies -949.736774 Eh
Sum of electronic and thermal Enthalpies -949.735830 Eh
Sum of electronic and thermal Free Energies -949.805767 Eh

Spin

S^2

S**2 before annihilation = 0.7880

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.7066 -5.4114 -0.3946 15.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4800 -128.3181 -124.3163 9.6026 0.9745 -3.3944

JOB |

Energies

Energy Value Units
SCF Done: -951.035290110 Eh

Energy Value Units
HF -951.0352901 Eh

Spin

S^2

S**2 before annihilation = 0.7877

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.1889 -5.5259 -0.4233 16.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5294 -129.6756 -125.3694 9.7320 1.0848 -3.5381

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