GENERAL INFO

Title: /79 79_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475695
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H22BIN3
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: -1070.97802167 Eh

Spin

S^2

S**2 before annihilation = 0.7797

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -0.6407 -0.8250 1.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9252 -130.6607 -139.6966 4.0493 8.7065 -0.7445

JOB |

Energies

Energy Value Units
SCF Done: -1070.97802167 Eh
Zero-point correction 0.353785 Eh
Thermal correction to Energy 0.375652 Eh
Thermal correction to Enthalpy 0.376596 Eh
Thermal correction to Gibbs Free Energy 0.299809 Eh
Sum of electronic and zero-point Energies -1070.624237 Eh
Sum of electronic and thermal Energies -1070.602370 Eh
Sum of electronic and thermal Enthalpies -1070.601425 Eh
Sum of electronic and thermal Free Energies -1070.678213 Eh

Spin

S^2

S**2 before annihilation = 0.7797

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5226 -0.6407 -0.8250 1.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9252 -130.6607 -139.6966 4.0493 8.7065 -0.7445

JOB |

Energies

Energy Value Units
SCF Done: -1071.81469073 Eh

Energy Value Units
HF -1071.8146907 Eh

Spin

S^2

S**2 before annihilation = 0.7785

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6330 -0.4905 -0.8017 1.1331

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1494 -131.7767 -141.1472 4.3226 8.6875 -0.4638

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