GENERAL INFO

Title: /34 34_TMA_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474636
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BN2
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: -641.012380715 Eh

Spin

S^2

S**2 before annihilation = 0.7753

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4452 -0.0964 0.7640 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4085 -95.8405 -92.9325 -6.5015 -0.0576 1.6508

JOB |

Energies

Energy Value Units
SCF Done: -641.012380715 Eh
Zero-point correction 0.305881 Eh
Thermal correction to Energy 0.322431 Eh
Thermal correction to Enthalpy 0.323375 Eh
Thermal correction to Gibbs Free Energy 0.259454 Eh
Sum of electronic and zero-point Energies -640.706500 Eh
Sum of electronic and thermal Energies -640.689950 Eh
Sum of electronic and thermal Enthalpies -640.689005 Eh
Sum of electronic and thermal Free Energies -640.752927 Eh

Spin

S^2

S**2 before annihilation = 0.7753

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4452 -0.0964 0.7640 4.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4085 -95.8405 -92.9325 -6.5015 -0.0576 1.6508

JOB |

Energies

Energy Value Units
SCF Done: -641.699519789 Eh

Energy Value Units
HF -641.6995198 Eh

Spin

S^2

S**2 before annihilation = 0.7726

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4775 -0.3920 0.8296 4.5705

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4336 -97.0514 -93.6970 -7.2201 0.0818 1.8631

Report data Creative Commons License
This HTML file Creative Commons License