GENERAL INFO

Title: /53 53_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475099
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H18BN2O3
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: -903.359008914 Eh

Spin

S^2

S**2 before annihilation = 0.7780

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 6.1888 0.0941 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1049 -112.3490 -120.3408 -23.8255 -4.5572 2.9380

JOB |

Energies

Energy Value Units
SCF Done: -903.359008914 Eh
Zero-point correction 0.308739 Eh
Thermal correction to Energy 0.328272 Eh
Thermal correction to Enthalpy 0.329216 Eh
Thermal correction to Gibbs Free Energy 0.257972 Eh
Sum of electronic and zero-point Energies -903.050270 Eh
Sum of electronic and thermal Energies -903.030737 Eh
Sum of electronic and thermal Enthalpies -903.029793 Eh
Sum of electronic and thermal Free Energies -903.101037 Eh

Spin

S^2

S**2 before annihilation = 0.7780

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0514 6.1888 0.0941 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1049 -112.3490 -120.3408 -23.8255 -4.5572 2.9380

JOB |

Energies

Energy Value Units
SCF Done: -904.350368184 Eh

Energy Value Units
HF -904.3503682 Eh

Spin

S^2

S**2 before annihilation = 0.7773

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2792 6.2589 0.1817 6.2677

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4896 -113.6273 -121.1678 -24.2057 -4.2068 3.1026

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