GENERAL INFO

Title: /77 77_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475661
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H35B3N7
Calculation type: Geometry optimization TS
Method(s): wB97xD - 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: -1163.69650006 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0502 -1.7050 -0.2978 2.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9282 -157.2293 -172.2561 -0.1503 -6.7802 -3.0710

JOB |

Energies

Energy Value Units
SCF Done: -1163.69650006 Eh
Zero-point correction 0.536342 Eh
Thermal correction to Energy 0.566219 Eh
Thermal correction to Enthalpy 0.567164 Eh
Thermal correction to Gibbs Free Energy 0.477165 Eh
Sum of electronic and zero-point Energies -1163.160158 Eh
Sum of electronic and thermal Energies -1163.130281 Eh
Sum of electronic and thermal Enthalpies -1163.129336 Eh
Sum of electronic and thermal Free Energies -1163.219335 Eh

Spin

S^2

S**2 before annihilation = 0.7609

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0502 -1.7050 -0.2978 2.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9282 -157.2293 -172.2561 -0.1503 -6.7802 -3.0710

JOB |

Energies

Energy Value Units
SCF Done: -1164.93560047 Eh

Energy Value Units
HF -1164.9356005 Eh

Spin

S^2

S**2 before annihilation = 0.7609

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1756 -1.6631 -0.1417 2.7422

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.9231 -158.2117 -173.3610 -0.1779 -7.2732 -3.1680

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