GENERAL INFO

Title: /132 132_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476884
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H31BN3O2
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: -1271.38772612 Eh

Spin

S^2

S**2 before annihilation = 0.7575

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 -1.4002 -0.8076 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4350 -182.5105 -191.3695 1.2723 -4.1720 -3.3408

JOB |

Energies

Energy Value Units
SCF Done: -1271.38772612 Eh
Zero-point correction 0.518632 Eh
Thermal correction to Energy 0.547671 Eh
Thermal correction to Enthalpy 0.548615 Eh
Thermal correction to Gibbs Free Energy 0.453189 Eh
Sum of electronic and zero-point Energies -1270.869095 Eh
Sum of electronic and thermal Energies -1270.840055 Eh
Sum of electronic and thermal Enthalpies -1270.839111 Eh
Sum of electronic and thermal Free Energies -1270.934537 Eh

Spin

S^2

S**2 before annihilation = 0.7575

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0414 -1.4002 -0.8077 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4350 -182.5105 -191.3695 1.2723 -4.1720 -3.3408

JOB |

Energies

Energy Value Units
SCF Done: -1272.75424506 Eh

Energy Value Units
HF -1272.7542451 Eh

Spin

S^2

S**2 before annihilation = 0.7585

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -1.4941 -0.9112 1.7512

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1554 -182.7695 -191.7431 1.0890 -3.9258 -2.9561

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