GENERAL INFO

Title: /47 47_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474947
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H20BN2O
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: -754.249127253 Eh

Spin

S^2

S**2 before annihilation = 0.7824

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0830 -1.5787 -1.2775 5.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7742 -109.3254 -103.9577 8.1587 -4.0235 2.0810

JOB |

Energies

Energy Value Units
SCF Done: -754.249127253 Eh
Zero-point correction 0.321240 Eh
Thermal correction to Energy 0.339386 Eh
Thermal correction to Enthalpy 0.340330 Eh
Thermal correction to Gibbs Free Energy 0.273581 Eh
Sum of electronic and zero-point Energies -753.927887 Eh
Sum of electronic and thermal Energies -753.909741 Eh
Sum of electronic and thermal Enthalpies -753.908797 Eh
Sum of electronic and thermal Free Energies -753.975546 Eh

Spin

S^2

S**2 before annihilation = 0.7824

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0830 -1.5787 -1.2775 5.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7742 -109.3254 -103.9577 8.1587 -4.0235 2.0810

JOB |

Energies

Energy Value Units
SCF Done: -755.061137296 Eh

Energy Value Units
HF -755.0611373 Eh

Spin

S^2

S**2 before annihilation = 0.7821

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8579 -1.6180 -1.2816 5.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9603 -110.3420 -104.7466 8.2114 -3.9064 1.9552

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