GENERAL INFO

Title: /vacuum/complexes bpinsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 13 B 1 O 2 Sn 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -377.141950425 Eh
Zero-point correction 0.178495 Eh
Thermal correction to Energy 0.192636 Eh
Thermal correction to Enthalpy 0.193580 Eh
Thermal correction to Gibbs Free Energy 0.132067 Eh
Sum of electronic and zero-point Energies -376.963456 Eh
Sum of electronic and thermal Energies -376.949315 Eh
Sum of electronic and thermal Enthalpies -376.948371 Eh
Sum of electronic and thermal Free Energies -377.009883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -0.0134 0.0192 2.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7984 -72.5821 -67.0372 0.0307 -0.0206 -0.2927

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