GENERAL INFO

Title: /35 35_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474675
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H22BN2O
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: -907.693111261 Eh

Spin

S^2

S**2 before annihilation = 0.7705

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 -2.8321 -0.7501 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0550 -129.3100 -130.5622 -1.6982 1.7109 7.4543

JOB |

Energies

Energy Value Units
SCF Done: -907.693111261 Eh
Zero-point correction 0.361132 Eh
Thermal correction to Energy 0.381998 Eh
Thermal correction to Enthalpy 0.382942 Eh
Thermal correction to Gibbs Free Energy 0.308309 Eh
Sum of electronic and zero-point Energies -907.331979 Eh
Sum of electronic and thermal Energies -907.311113 Eh
Sum of electronic and thermal Enthalpies -907.310169 Eh
Sum of electronic and thermal Free Energies -907.384802 Eh

Spin

S^2

S**2 before annihilation = 0.7705

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0722 -2.8321 -0.7501 2.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0550 -129.3100 -130.5622 -1.6982 1.7109 7.4543

JOB |

Energies

Energy Value Units
SCF Done: -908.665130575 Eh

Energy Value Units
HF -908.6651306 Eh

Spin

S^2

S**2 before annihilation = 0.7683

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4252 -2.9792 -0.6466 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1169 -130.2520 -131.5528 -2.3146 2.2581 8.0579

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