GENERAL INFO

Title: /137 137_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476980
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H14BN2O4
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: -785.738963495 Eh

Spin

S^2

S**2 before annihilation = 0.7619

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9984 -0.2188 -2.1727 7.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4708 -75.0617 -99.4980 -1.9224 8.1562 -3.4195

JOB |

Energies

Energy Value Units
SCF Done: -785.738963495 Eh
Zero-point correction 0.231148 Eh
Thermal correction to Energy 0.248015 Eh
Thermal correction to Enthalpy 0.248959 Eh
Thermal correction to Gibbs Free Energy 0.182946 Eh
Sum of electronic and zero-point Energies -785.507815 Eh
Sum of electronic and thermal Energies -785.490949 Eh
Sum of electronic and thermal Enthalpies -785.490004 Eh
Sum of electronic and thermal Free Energies -785.556017 Eh

Spin

S^2

S**2 before annihilation = 0.7619

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9984 -0.2188 -2.1727 7.3312

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4708 -75.0617 -99.4980 -1.9224 8.1562 -3.4195

JOB |

Energies

Energy Value Units
SCF Done: -786.619671356 Eh

Energy Value Units
HF -786.6196714 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2953 -0.2613 -2.2040 7.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5977 -76.2422 -99.7860 -2.0989 8.1297 -3.6225

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