GENERAL INFO

Title: /26 26_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474462
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H15BIN4
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: -893.023080528 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2865 5.3254 -0.6048 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2215 -96.9900 -106.1192 0.6126 6.3240 -6.5841

JOB |

Energies

Energy Value Units
SCF Done: -893.023080528 Eh
Zero-point correction 0.242547 Eh
Thermal correction to Energy 0.259855 Eh
Thermal correction to Enthalpy 0.260799 Eh
Thermal correction to Gibbs Free Energy 0.193698 Eh
Sum of electronic and zero-point Energies -892.780533 Eh
Sum of electronic and thermal Energies -892.763226 Eh
Sum of electronic and thermal Enthalpies -892.762282 Eh
Sum of electronic and thermal Free Energies -892.829383 Eh

Spin

S^2

S**2 before annihilation = 0.7543

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2865 5.3254 -0.6048 7.5282

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2215 -96.9901 -106.1192 0.6126 6.3240 -6.5841

JOB |

Energies

Energy Value Units
SCF Done: -893.675403970 Eh

Energy Value Units
HF -893.675404 Eh

Spin

S^2

S**2 before annihilation = 0.7545

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2929 5.1769 -0.3345 7.4112

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9634 -98.1172 -106.4171 0.7128 6.7717 -6.7630

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