GENERAL INFO

Title: /8 8_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475720
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H16BIN5
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: -1176.70282786 Eh

Spin

S^2

S**2 before annihilation = 0.7754

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6738 -3.5856 1.3161 12.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5303 -133.2945 -157.1076 -15.2654 0.9553 -2.4141

JOB |

Energies

Energy Value Units
SCF Done: -1176.70282786 Eh
Zero-point correction 0.294404 Eh
Thermal correction to Energy 0.316885 Eh
Thermal correction to Enthalpy 0.317829 Eh
Thermal correction to Gibbs Free Energy 0.237774 Eh
Sum of electronic and zero-point Energies -1176.408424 Eh
Sum of electronic and thermal Energies -1176.385943 Eh
Sum of electronic and thermal Enthalpies -1176.384999 Eh
Sum of electronic and thermal Free Energies -1176.465054 Eh

Spin

S^2

S**2 before annihilation = 0.7754

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.6738 -3.5857 1.3161 12.2828

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5303 -133.2945 -157.1076 -15.2654 0.9553 -2.4141

JOB |

Energies

Energy Value Units
SCF Done: -1177.66503273 Eh

Energy Value Units
HF -1177.6650327 Eh

Spin

S^2

S**2 before annihilation = 0.7743

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9161 -3.5964 1.3622 12.5214

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5353 -133.9004 -158.3766 -14.9879 0.9775 -2.5161

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