GENERAL INFO

Title: /132 132_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476886
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H31BN3O2
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: -1271.34005186 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 -1.8423 0.7088 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8833 -183.2324 -186.9049 -1.7756 -4.8409 5.8035

JOB |

Energies

Energy Value Units
SCF Done: -1271.34005186 Eh
Zero-point correction 0.513007 Eh
Thermal correction to Energy 0.541117 Eh
Thermal correction to Enthalpy 0.542061 Eh
Thermal correction to Gibbs Free Energy 0.449105 Eh
Sum of electronic and zero-point Energies -1270.827045 Eh
Sum of electronic and thermal Energies -1270.798935 Eh
Sum of electronic and thermal Enthalpies -1270.797991 Eh
Sum of electronic and thermal Free Energies -1270.890947 Eh

Spin

S^2

S**2 before annihilation = 0.7618

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7406 -1.8423 0.7088 2.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8832 -183.2324 -186.9049 -1.7756 -4.8409 5.8035

JOB |

Energies

Energy Value Units
SCF Done: -1272.70602043 Eh

Energy Value Units
HF -1272.7060204 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7396 -2.0808 -0.7341 2.3271

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4587 -183.7805 -187.5236 1.6562 -4.5744 -5.2872

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