GENERAL INFO

Title: /131 131_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476863
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H26BNP
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: -778.975584343 Eh

Spin

S^2

S**2 before annihilation = 0.7537

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8460 -1.4625 -4.6101 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0138 -85.4627 -98.0489 -1.7813 -1.3804 -4.3746

JOB |

Energies

Energy Value Units
SCF Done: -778.975584343 Eh
Zero-point correction 0.339848 Eh
Thermal correction to Energy 0.360010 Eh
Thermal correction to Enthalpy 0.360954 Eh
Thermal correction to Gibbs Free Energy 0.289727 Eh
Sum of electronic and zero-point Energies -778.635736 Eh
Sum of electronic and thermal Energies -778.615574 Eh
Sum of electronic and thermal Enthalpies -778.614630 Eh
Sum of electronic and thermal Free Energies -778.685857 Eh

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8460 -1.4625 -4.6101 6.1793

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0138 -85.4627 -98.0489 -1.7813 -1.3804 -4.3746

JOB |

Energies

Energy Value Units
SCF Done: -779.577300567 Eh

Energy Value Units
HF -779.5773006 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8205 -1.4706 -4.5623 6.1297

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8690 -86.2562 -98.4889 -1.7704 -1.3779 -4.4275

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