GENERAL INFO

Title: /91 91_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475997
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C4H14BIN
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: -537.939763400 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 4.2684 -0.0001 4.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0923 -64.3254 -68.5877 -23.1107 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -537.939763400 Eh
Zero-point correction 0.181756 Eh
Thermal correction to Energy 0.193970 Eh
Thermal correction to Enthalpy 0.194915 Eh
Thermal correction to Gibbs Free Energy 0.139848 Eh
Sum of electronic and zero-point Energies -537.758007 Eh
Sum of electronic and thermal Energies -537.745793 Eh
Sum of electronic and thermal Enthalpies -537.744849 Eh
Sum of electronic and thermal Free Energies -537.799915 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8831 4.2683 -0.0001 4.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0923 -64.3254 -68.5877 -23.1107 0.0003 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.218171309 Eh

Energy Value Units
HF -538.2181713 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8440 3.9602 -0.0001 4.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0074 -65.1196 -69.1572 -22.2162 0.0003 -0.0000

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