GENERAL INFO

Title: /124 124_rad
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476709
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H13BN
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: -277.619303337 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5469 -3.8701 0.7721 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9012 -52.6790 -44.9065 -1.3850 0.0558 1.6059

JOB |

Energies

Energy Value Units
SCF Done: -277.619303337 Eh
Zero-point correction 0.181865 Eh
Thermal correction to Energy 0.189587 Eh
Thermal correction to Enthalpy 0.190531 Eh
Thermal correction to Gibbs Free Energy 0.149993 Eh
Sum of electronic and zero-point Energies -277.437438 Eh
Sum of electronic and thermal Energies -277.429717 Eh
Sum of electronic and thermal Enthalpies -277.428772 Eh
Sum of electronic and thermal Free Energies -277.469310 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5469 -3.8701 0.7721 4.6969

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9012 -52.6790 -44.9065 -1.3850 0.0558 1.6059

JOB |

Energies

Energy Value Units
SCF Done: -277.918776811 Eh

Energy Value Units
HF -277.9187768 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3800 -3.8118 0.7958 4.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3080 -52.9992 -45.3928 -1.2536 0.0132 1.7023

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