GENERAL INFO

Title: /47 47_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474952
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H20BN2O2
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: -867.500862517 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 3.9562 0.3771 4.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2064 -119.3909 -113.4729 -16.3150 6.4476 2.6318

JOB |

Energies

Energy Value Units
SCF Done: -867.500862517 Eh
Zero-point correction 0.332330 Eh
Thermal correction to Energy 0.352183 Eh
Thermal correction to Enthalpy 0.353127 Eh
Thermal correction to Gibbs Free Energy 0.282740 Eh
Sum of electronic and zero-point Energies -867.168532 Eh
Sum of electronic and thermal Energies -867.148679 Eh
Sum of electronic and thermal Enthalpies -867.147735 Eh
Sum of electronic and thermal Free Energies -867.218122 Eh

Spin

S^2

S**2 before annihilation = 0.7726

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8119 3.9562 0.3771 4.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2064 -119.3909 -113.4729 -16.3150 6.4476 2.6318

JOB |

Energies

Energy Value Units
SCF Done: -868.441899388 Eh

Energy Value Units
HF -868.4418994 Eh

Spin

S^2

S**2 before annihilation = 0.7724

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5079 4.0248 0.2646 4.7496

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6690 -120.5495 -114.2393 -16.6617 6.6144 2.8541

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