GENERAL INFO

Title: /109 109_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476382
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H30BN4O
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: -1059.99250884 Eh

Spin

S^2

S**2 before annihilation = 0.7643

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6660 -0.3619 -2.7048 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2086 -151.9042 -157.4272 -1.1701 -4.2150 -4.8630

JOB |

Energies

Energy Value Units
SCF Done: -1059.99250884 Eh
Zero-point correction 0.471139 Eh
Thermal correction to Energy 0.495753 Eh
Thermal correction to Enthalpy 0.496697 Eh
Thermal correction to Gibbs Free Energy 0.416136 Eh
Sum of electronic and zero-point Energies -1059.521370 Eh
Sum of electronic and thermal Energies -1059.496756 Eh
Sum of electronic and thermal Enthalpies -1059.495811 Eh
Sum of electronic and thermal Free Energies -1059.576373 Eh

Spin

S^2

S**2 before annihilation = 0.7643

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6660 -0.3619 -2.7048 3.8150

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2086 -151.9042 -157.4272 -1.1701 -4.2150 -4.8630

JOB |

Energies

Energy Value Units
SCF Done: -1061.12941443 Eh

Energy Value Units
HF -1061.1294144 Eh

Spin

S^2

S**2 before annihilation = 0.7644

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7283 -0.5771 -2.5940 3.8086

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9040 -152.8913 -158.1720 -1.0598 -4.2674 -5.0243

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