GENERAL INFO

Title: /98 98_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476117
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H32BN2O
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: -761.524289920 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5085 5.2867 1.6040 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2382 -133.1817 -119.1568 7.5473 2.4196 -9.3699

JOB |

Energies

Energy Value Units
SCF Done: -761.524289920 Eh
Zero-point correction 0.457814 Eh
Thermal correction to Energy 0.479922 Eh
Thermal correction to Enthalpy 0.480866 Eh
Thermal correction to Gibbs Free Energy 0.404291 Eh
Sum of electronic and zero-point Energies -761.066476 Eh
Sum of electronic and thermal Energies -761.044368 Eh
Sum of electronic and thermal Enthalpies -761.043424 Eh
Sum of electronic and thermal Free Energies -761.119999 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5085 5.2867 1.6040 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2382 -133.1817 -119.1568 7.5473 2.4196 -9.3699

JOB |

Energies

Energy Value Units
SCF Done: -762.349727198 Eh

Energy Value Units
HF -762.3497272 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4181 5.2019 1.4950 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4023 -133.7928 -119.8343 7.0310 2.4051 -9.2723

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