GENERAL INFO

Title: /52 52_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475091
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H19BN3
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: -619.027195959 Eh

Spin

S^2

S**2 before annihilation = 0.7708

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1675 0.5240 -0.0007 4.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7907 -105.4677 -81.6842 3.0069 -0.0011 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -619.027195959 Eh
Zero-point correction 0.293946 Eh
Thermal correction to Energy 0.311146 Eh
Thermal correction to Enthalpy 0.312090 Eh
Thermal correction to Gibbs Free Energy 0.245235 Eh
Sum of electronic and zero-point Energies -618.733250 Eh
Sum of electronic and thermal Energies -618.716050 Eh
Sum of electronic and thermal Enthalpies -618.715106 Eh
Sum of electronic and thermal Free Energies -618.781961 Eh

Spin

S^2

S**2 before annihilation = 0.7708

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1675 0.5240 -0.0007 4.2003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7907 -105.4677 -81.6842 3.0069 -0.0011 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -619.695228018 Eh

Energy Value Units
HF -619.695228 Eh

Spin

S^2

S**2 before annihilation = 0.7700

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9625 0.5239 -0.0005 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4786 -106.3371 -82.2654 2.7777 -0.0017 -0.0430

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