GENERAL INFO

Title: /49 49_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475000
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2O3
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: -866.501329278 Eh

Spin

S^2

S**2 before annihilation = 0.7767

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7760 -1.8755 1.4900 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1580 -118.6109 -105.5993 3.7271 -3.6102 -0.6742

JOB |

Energies

Energy Value Units
SCF Done: -866.501329278 Eh
Zero-point correction 0.326373 Eh
Thermal correction to Energy 0.344370 Eh
Thermal correction to Enthalpy 0.345314 Eh
Thermal correction to Gibbs Free Energy 0.279684 Eh
Sum of electronic and zero-point Energies -866.174956 Eh
Sum of electronic and thermal Energies -866.156960 Eh
Sum of electronic and thermal Enthalpies -866.156015 Eh
Sum of electronic and thermal Free Energies -866.221645 Eh

Spin

S^2

S**2 before annihilation = 0.7767

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7760 -1.8755 1.4900 3.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1581 -118.6109 -105.5993 3.7271 -3.6102 -0.6742

JOB |

Energies

Energy Value Units
SCF Done: -867.450348908 Eh

Energy Value Units
HF -867.4503489 Eh

Spin

S^2

S**2 before annihilation = 0.7757

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7358 -2.0251 1.4879 3.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7616 -119.9214 -106.0602 3.3274 -3.4969 -0.6914

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