GENERAL INFO

Title: /30 30_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474555
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H14BN2O2
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: -711.574384441 Eh

Spin

S^2

S**2 before annihilation = 0.7860

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7308 -4.3905 -0.1889 9.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0880 -88.1637 -92.1779 2.2347 -9.8860 9.5672

JOB |

Energies

Energy Value Units
SCF Done: -711.574384441 Eh
Zero-point correction 0.240934 Eh
Thermal correction to Energy 0.256514 Eh
Thermal correction to Enthalpy 0.257458 Eh
Thermal correction to Gibbs Free Energy 0.194700 Eh
Sum of electronic and zero-point Energies -711.333451 Eh
Sum of electronic and thermal Energies -711.317871 Eh
Sum of electronic and thermal Enthalpies -711.316927 Eh
Sum of electronic and thermal Free Energies -711.379685 Eh

Spin

S^2

S**2 before annihilation = 0.7860

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7308 -4.3905 -0.1889 9.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0880 -88.1637 -92.1779 2.2347 -9.8860 9.5672

JOB |

Energies

Energy Value Units
SCF Done: -712.354765949 Eh

Energy Value Units
HF -712.3547659 Eh

Spin

S^2

S**2 before annihilation = 0.7851

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8743 -4.2800 -0.1530 9.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8506 -88.6986 -93.1794 2.7270 -10.2793 9.8221

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