GENERAL INFO

Title: EtOH-BH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337418
Program: Gaussian 16 ES64L-G16RevC.01
Author: Fernandez, Gilberto
Formula: C2H9BO
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -181.312052598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3979 -1.9356 1.9451 6.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7563 -28.0552 -28.4327 -4.9826 2.6961 -1.7153

JOB |

Energies

Energy Value Units
SCF Done: -181.312052598 Eh
Zero-point correction 0.112456 Eh
Thermal correction to Energy 0.118758 Eh
Thermal correction to Enthalpy 0.119702 Eh
Thermal correction to Gibbs Free Energy 0.083572 Eh
Sum of electronic and zero-point Energies -181.199597 Eh
Sum of electronic and thermal Energies -181.193294 Eh
Sum of electronic and thermal Enthalpies -181.192350 Eh
Sum of electronic and thermal Free Energies -181.228480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3979 -1.9356 1.9451 6.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7563 -28.0552 -28.4327 -4.9826 2.6961 -1.7153

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