GENERAL INFO

Title: reactant_iminoborane
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/473081
Program: Gaussian 16 ES64L-G16RevC.01
Author: McGinley, Ana
Formula: C13H27BN2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.917763583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.0318 0.0737 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0757 -98.8133 -102.6572 -0.1244 -0.0400 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -645.917763583 Eh
Zero-point correction 0.395226 Eh
Thermal correction to Energy 0.414024 Eh
Thermal correction to Enthalpy 0.414968 Eh
Thermal correction to Gibbs Free Energy 0.347995 Eh
Sum of electronic and zero-point Energies -645.522537 Eh
Sum of electronic and thermal Energies -645.503740 Eh
Sum of electronic and thermal Enthalpies -645.502795 Eh
Sum of electronic and thermal Free Energies -645.569768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 0.0318 0.0737 1.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0757 -98.8133 -102.6572 -0.1244 -0.0400 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License