GENERAL INFO

Title: /81 81_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475765
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H19BIN2
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: -786.054677984 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5758 3.4169 0.0001 8.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0528 -110.7500 -95.4385 -7.1462 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -786.054677984 Eh
Zero-point correction 0.272642 Eh
Thermal correction to Energy 0.291287 Eh
Thermal correction to Enthalpy 0.292231 Eh
Thermal correction to Gibbs Free Energy 0.221342 Eh
Sum of electronic and zero-point Energies -785.782036 Eh
Sum of electronic and thermal Energies -785.763391 Eh
Sum of electronic and thermal Enthalpies -785.762447 Eh
Sum of electronic and thermal Free Energies -785.833336 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5758 3.4169 0.0001 8.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0528 -110.7500 -95.4385 -7.1462 -0.0001 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -786.591791809 Eh

Energy Value Units
HF -786.5917918 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4041 3.4764 0.0002 8.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1900 -112.3786 -96.6739 -7.2949 0.0003 0.0005

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