GENERAL INFO

Title: /46 46_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474921
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H19BN3
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: -657.111360338 Eh

Spin

S^2

S**2 before annihilation = 0.7610

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9626 1.3977 1.0321 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9924 -109.2214 -93.7145 -2.0463 -1.2142 5.0500

JOB |

Energies

Energy Value Units
SCF Done: -657.111360338 Eh
Zero-point correction 0.300192 Eh
Thermal correction to Energy 0.317443 Eh
Thermal correction to Enthalpy 0.318387 Eh
Thermal correction to Gibbs Free Energy 0.252563 Eh
Sum of electronic and zero-point Energies -656.811169 Eh
Sum of electronic and thermal Energies -656.793918 Eh
Sum of electronic and thermal Enthalpies -656.792973 Eh
Sum of electronic and thermal Free Energies -656.858797 Eh

Spin

S^2

S**2 before annihilation = 0.7610

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9626 1.3977 1.0321 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9924 -109.2214 -93.7145 -2.0463 -1.2142 5.0500

JOB |

Energies

Energy Value Units
SCF Done: -657.818665956 Eh

Energy Value Units
HF -657.818666 Eh

Spin

S^2

S**2 before annihilation = 0.7612

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8403 1.3481 1.0040 4.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8986 -109.8466 -94.2944 -2.0531 -1.2574 5.1418

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