GENERAL INFO

Title: /35 35_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474674
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H22BN2O
Calculation type: Geometry optimization Minimum
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: -907.756566612 Eh

Spin

S^2

S**2 before annihilation = 0.7865

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 0.9863 -0.8920 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5175 -128.0947 -132.8298 -0.9844 -1.6208 -5.4337

JOB |

Energies

Energy Value Units
SCF Done: -907.756566612 Eh
Zero-point correction 0.367476 Eh
Thermal correction to Energy 0.388831 Eh
Thermal correction to Enthalpy 0.389775 Eh
Thermal correction to Gibbs Free Energy 0.314506 Eh
Sum of electronic and zero-point Energies -907.389090 Eh
Sum of electronic and thermal Energies -907.367736 Eh
Sum of electronic and thermal Enthalpies -907.366791 Eh
Sum of electronic and thermal Free Energies -907.442061 Eh

Spin

S^2

S**2 before annihilation = 0.7865

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1964 0.9863 -0.8920 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5174 -128.0947 -132.8298 -0.9845 -1.6208 -5.4337

JOB |

Energies

Energy Value Units
SCF Done: -908.727711482 Eh

Energy Value Units
HF -908.7277115 Eh

Spin

S^2

S**2 before annihilation = 0.7856

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1307 0.8924 -0.8680 2.4677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3087 -128.9540 -133.3772 -0.9286 -1.3871 -5.7643

Report data Creative Commons License
This HTML file Creative Commons License