GENERAL INFO

Title: /99 99_TMA_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476155
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H21BN3
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: -582.170328414 Eh

Spin

S^2

S**2 before annihilation = 0.7925

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8011 -1.7644 -0.0010 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9776 -97.7179 -81.8428 -4.4063 -0.0067 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -582.170328414 Eh
Zero-point correction 0.305844 Eh
Thermal correction to Energy 0.323854 Eh
Thermal correction to Enthalpy 0.324798 Eh
Thermal correction to Gibbs Free Energy 0.256462 Eh
Sum of electronic and zero-point Energies -581.864485 Eh
Sum of electronic and thermal Energies -581.846474 Eh
Sum of electronic and thermal Enthalpies -581.845530 Eh
Sum of electronic and thermal Free Energies -581.913866 Eh

Spin

S^2

S**2 before annihilation = 0.7925

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8010 -1.7644 -0.0010 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9776 -97.7179 -81.8428 -4.4063 -0.0067 -0.0161

JOB |

Energies

Energy Value Units
SCF Done: -582.799005133 Eh

Energy Value Units
HF -582.7990051 Eh

Spin

S^2

S**2 before annihilation = 0.7915

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6871 -1.6796 -0.0009 4.0516

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4846 -98.1356 -82.6461 -4.5405 -0.0067 -0.0163

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