GENERAL INFO

Title: /87 87_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475895
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H20BINO2
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: -882.229932792 Eh

Spin

S^2

S**2 before annihilation = 0.7522

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8359 -2.8238 0.0211 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2149 -111.8232 -104.2224 -17.6745 0.1080 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -882.229932792 Eh
Zero-point correction 0.296473 Eh
Thermal correction to Energy 0.313214 Eh
Thermal correction to Enthalpy 0.314158 Eh
Thermal correction to Gibbs Free Energy 0.248894 Eh
Sum of electronic and zero-point Energies -881.933460 Eh
Sum of electronic and thermal Energies -881.916719 Eh
Sum of electronic and thermal Enthalpies -881.915774 Eh
Sum of electronic and thermal Free Energies -881.981039 Eh

Spin

S^2

S**2 before annihilation = 0.7522

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8359 -2.8238 0.0211 3.3682

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2149 -111.8232 -104.2224 -17.6745 0.1080 0.0556

JOB |

Energies

Energy Value Units
SCF Done: -882.883282083 Eh

Energy Value Units
HF -882.8832821 Eh

Spin

S^2

S**2 before annihilation = 0.7524

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8697 -2.5160 0.0193 3.1347

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2819 -112.6821 -105.0061 -17.6198 0.1072 0.0557

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