GENERAL INFO

Title: /58 58_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475215
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H16BINO2
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: -1032.11880034 Eh

Spin

S^2

S**2 before annihilation = 0.7629

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6545 5.4911 0.8755 6.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5559 -129.7292 -116.7474 6.5775 -2.6667 -7.3037

JOB |

Energies

Energy Value Units
SCF Done: -1032.11880034 Eh
Zero-point correction 0.272457 Eh
Thermal correction to Energy 0.292085 Eh
Thermal correction to Enthalpy 0.293029 Eh
Thermal correction to Gibbs Free Energy 0.218055 Eh
Sum of electronic and zero-point Energies -1031.846344 Eh
Sum of electronic and thermal Energies -1031.826716 Eh
Sum of electronic and thermal Enthalpies -1031.825771 Eh
Sum of electronic and thermal Free Energies -1031.900745 Eh

Spin

S^2

S**2 before annihilation = 0.7629

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6545 5.4911 0.8755 6.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5559 -129.7292 -116.7474 6.5775 -2.6667 -7.3037

JOB |

Energies

Energy Value Units
SCF Done: -1032.92375073 Eh

Energy Value Units
HF -1032.9237507 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9451 5.4363 0.8418 6.7695

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0181 -130.8517 -117.3715 6.4402 -2.5397 -7.5783

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