GENERAL INFO

Title: /136 136_I
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C5H12BIN2
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: -629.592803006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0254 0.2103 -1.9677 8.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0983 -68.5281 -80.7813 -0.4199 -1.7726 0.1821

JOB |

Energies

Energy Value Units
SCF Done: -629.592803006 Eh
Zero-point correction 0.177300 Eh
Thermal correction to Energy 0.188061 Eh
Thermal correction to Enthalpy 0.189005 Eh
Thermal correction to Gibbs Free Energy 0.138269 Eh
Sum of electronic and zero-point Energies -629.415503 Eh
Sum of electronic and thermal Energies -629.404742 Eh
Sum of electronic and thermal Enthalpies -629.403798 Eh
Sum of electronic and thermal Free Energies -629.454534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0254 0.2102 -1.9677 8.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0983 -68.5281 -80.7813 -0.4199 -1.7726 0.1821

JOB |

Energies

Energy Value Units
SCF Done: -629.958260127 Eh

Energy Value Units
HF -629.9582601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9161 0.2002 -1.7755 8.1152

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7837 -69.3450 -81.2887 -0.3754 -1.9524 0.1808

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