GENERAL INFO

Title: /124 124_H
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476701
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H14BN
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: -278.289632462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4939 -3.6703 0.8210 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7080 -52.8666 -45.5633 -1.0261 -0.1724 1.4397

JOB |

Energies

Energy Value Units
SCF Done: -278.289632462 Eh
Zero-point correction 0.193441 Eh
Thermal correction to Energy 0.201134 Eh
Thermal correction to Enthalpy 0.202078 Eh
Thermal correction to Gibbs Free Energy 0.162378 Eh
Sum of electronic and zero-point Energies -278.096191 Eh
Sum of electronic and thermal Energies -278.088499 Eh
Sum of electronic and thermal Enthalpies -278.087554 Eh
Sum of electronic and thermal Free Energies -278.127254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4939 -3.6703 0.8210 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7080 -52.8666 -45.5633 -1.0261 -0.1724 1.4397

JOB |

Energies

Energy Value Units
SCF Done: -278.590498068 Eh

Energy Value Units
HF -278.5904981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3557 -3.5576 0.7885 4.3391

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1900 -53.0353 -45.9321 -0.9283 -0.2200 1.3850

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