GENERAL INFO

Title: /84 84_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475870
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H21BIN4
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: -1048.91102770 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6450 7.4959 -4.5518 12.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2734 -137.6012 -115.9382 5.4454 1.6423 2.2419

JOB |

Energies

Energy Value Units
SCF Done: -1048.91102770 Eh
Zero-point correction 0.337630 Eh
Thermal correction to Energy 0.359097 Eh
Thermal correction to Enthalpy 0.360041 Eh
Thermal correction to Gibbs Free Energy 0.282934 Eh
Sum of electronic and zero-point Energies -1048.573398 Eh
Sum of electronic and thermal Energies -1048.551931 Eh
Sum of electronic and thermal Enthalpies -1048.550987 Eh
Sum of electronic and thermal Free Energies -1048.628094 Eh

Spin

S^2

S**2 before annihilation = 0.7613

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6450 7.4959 -4.5518 12.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2734 -137.6012 -115.9382 5.4454 1.6423 2.2419

JOB |

Energies

Energy Value Units
SCF Done: -1049.72750824 Eh

Energy Value Units
HF -1049.7275082 Eh

Spin

S^2

S**2 before annihilation = 0.7606

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6539 7.4284 -4.3974 12.2232

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7033 -139.0769 -117.2479 5.8591 1.7994 2.1141

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