GENERAL INFO

Title: /96 96_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476087
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C14H22BINO
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: -998.550767918 Eh

Spin

S^2

S**2 before annihilation = 0.7530

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 -3.9526 3.4371 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9636 -134.0635 -133.0335 -13.5968 5.9240 11.2647

JOB |

Energies

Energy Value Units
SCF Done: -998.550767918 Eh
Zero-point correction 0.344062 Eh
Thermal correction to Energy 0.362503 Eh
Thermal correction to Enthalpy 0.363447 Eh
Thermal correction to Gibbs Free Energy 0.294080 Eh
Sum of electronic and zero-point Energies -998.206706 Eh
Sum of electronic and thermal Energies -998.188265 Eh
Sum of electronic and thermal Enthalpies -998.187321 Eh
Sum of electronic and thermal Free Energies -998.256688 Eh

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2112 -3.9526 3.4371 5.3763

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9636 -134.0635 -133.0335 -13.5968 5.9240 11.2647

JOB |

Energies

Energy Value Units
SCF Done: -999.314205429 Eh

Energy Value Units
HF -999.3142054 Eh

Spin

S^2

S**2 before annihilation = 0.7531

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2103 -3.7214 3.3533 5.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2481 -134.7786 -133.5603 -13.5261 5.5303 11.1493

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