GENERAL INFO

Title: /105 105_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476281
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BN2O2
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: -830.551679818 Eh

Spin

S^2

S**2 before annihilation = 0.7738

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6828 -1.3564 -0.7584 3.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1115 -100.5246 -113.8167 1.7225 5.8704 -2.8257

JOB |

Energies

Energy Value Units
SCF Done: -830.551679818 Eh
Zero-point correction 0.344571 Eh
Thermal correction to Energy 0.364810 Eh
Thermal correction to Enthalpy 0.365754 Eh
Thermal correction to Gibbs Free Energy 0.293632 Eh
Sum of electronic and zero-point Energies -830.207109 Eh
Sum of electronic and thermal Energies -830.186870 Eh
Sum of electronic and thermal Enthalpies -830.185925 Eh
Sum of electronic and thermal Free Energies -830.258048 Eh

Spin

S^2

S**2 before annihilation = 0.7738

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6828 -1.3564 -0.7584 3.9972

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1115 -100.5246 -113.8167 1.7224 5.8704 -2.8258

JOB |

Energies

Energy Value Units
SCF Done: -831.454607050 Eh

Energy Value Units
HF -831.454607 Eh

Spin

S^2

S**2 before annihilation = 0.7720

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8507 -1.5640 -0.9225 4.2573

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2900 -101.4835 -115.1904 2.2380 6.3797 -2.4340

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