GENERAL INFO

Title: /26 26_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477230
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: -893.020423215 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 -6.8736 -0.0091 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -95.2735 -114.2502 17.0348 -0.0173 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -893.020423215 Eh
Zero-point correction 0.244670 Eh
Thermal correction to Energy 0.261199 Eh
Thermal correction to Enthalpy 0.262143 Eh
Thermal correction to Gibbs Free Energy 0.195118 Eh
Sum of electronic and zero-point Energies -892.775754 Eh
Sum of electronic and thermal Energies -892.759224 Eh
Sum of electronic and thermal Enthalpies -892.758280 Eh
Sum of electronic and thermal Free Energies -892.825305 Eh

Spin

S^2

S**2 before annihilation = 0.7602

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2884 -6.8736 -0.0091 6.8797

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4974 -95.2735 -114.2502 17.0348 -0.0173 0.0069

JOB |

Energies

Energy Value Units
SCF Done: -893.675151007 Eh

Energy Value Units
HF -893.675151 Eh

Spin

S^2

S**2 before annihilation = 0.7602

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5329 -6.8072 -0.0080 6.8281

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8951 -95.3517 -115.2701 17.1701 -0.0165 0.0027

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