GENERAL INFO

Title: /69 69_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475476
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BIN2
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: -1014.41283939 Eh

Spin

S^2

S**2 before annihilation = 0.7928

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0780 -0.0806 -1.2124 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7565 -143.9746 -125.5762 -10.4076 -3.3353 0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1014.41283939 Eh
Zero-point correction 0.314212 Eh
Thermal correction to Energy 0.332784 Eh
Thermal correction to Enthalpy 0.333728 Eh
Thermal correction to Gibbs Free Energy 0.262800 Eh
Sum of electronic and zero-point Energies -1014.098628 Eh
Sum of electronic and thermal Energies -1014.080055 Eh
Sum of electronic and thermal Enthalpies -1014.079111 Eh
Sum of electronic and thermal Free Energies -1014.150040 Eh

Spin

S^2

S**2 before annihilation = 0.7928

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0780 -0.0806 -1.2124 3.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7565 -143.9746 -125.5762 -10.4076 -3.3353 0.7080

JOB |

Energies

Energy Value Units
SCF Done: -1015.18234639 Eh

Energy Value Units
HF -1015.1823464 Eh

Spin

S^2

S**2 before annihilation = 0.7917

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9601 0.0445 -1.2470 3.2124

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7810 -144.8558 -126.1884 -10.6199 -3.0554 0.8772

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