GENERAL INFO

Title: /124 124_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476707
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H18BIN
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: -806.804462779 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3596 2.4360 3.4068 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4741 -100.1524 -108.8163 -2.6431 -5.4619 0.2097

JOB |

Energies

Energy Value Units
SCF Done: -806.804462779 Eh
Zero-point correction 0.274007 Eh
Thermal correction to Energy 0.289391 Eh
Thermal correction to Enthalpy 0.290335 Eh
Thermal correction to Gibbs Free Energy 0.227437 Eh
Sum of electronic and zero-point Energies -806.530456 Eh
Sum of electronic and thermal Energies -806.515072 Eh
Sum of electronic and thermal Enthalpies -806.514128 Eh
Sum of electronic and thermal Free Energies -806.577026 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3596 2.4360 3.4068 4.8071

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4741 -100.1524 -108.8163 -2.6431 -5.4619 0.2097

JOB |

Energies

Energy Value Units
SCF Done: -807.359390070 Eh

Energy Value Units
HF -807.3593901 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3781 2.4561 3.2556 4.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4337 -101.2733 -109.3222 -2.0386 -5.2508 0.3197

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