GENERAL INFO

Title: /94 94_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476060
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H24BN2
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: -529.241895841 Eh

Spin

S^2

S**2 before annihilation = 0.7583

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4376 -2.3590 -0.2570 5.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6086 -88.8895 -85.1829 1.6612 -2.1254 -3.2950

JOB |

Energies

Energy Value Units
SCF Done: -529.241895841 Eh
Zero-point correction 0.336008 Eh
Thermal correction to Energy 0.350523 Eh
Thermal correction to Enthalpy 0.351467 Eh
Thermal correction to Gibbs Free Energy 0.293456 Eh
Sum of electronic and zero-point Energies -528.905888 Eh
Sum of electronic and thermal Energies -528.891373 Eh
Sum of electronic and thermal Enthalpies -528.890429 Eh
Sum of electronic and thermal Free Energies -528.948440 Eh

Spin

S^2

S**2 before annihilation = 0.7583

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4376 -2.3590 -0.2570 5.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6086 -88.8895 -85.1829 1.6612 -2.1254 -3.2950

JOB |

Energies

Energy Value Units
SCF Done: -529.810528727 Eh

Energy Value Units
HF -529.8105287 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3944 -2.3100 -0.2739 5.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9942 -89.3192 -85.8225 1.3463 -2.1884 -3.3217

Report data Creative Commons License
This HTML file Creative Commons License