GENERAL INFO

Title: /46 46_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474928
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H15BIN2
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: -1011.99607179 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9022 1.2188 -1.1831 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4815 -133.2619 -122.0737 17.9560 0.7182 2.0466

JOB |

Energies

Energy Value Units
SCF Done: -1011.99607179 Eh
Zero-point correction 0.270207 Eh
Thermal correction to Energy 0.287976 Eh
Thermal correction to Enthalpy 0.288921 Eh
Thermal correction to Gibbs Free Energy 0.219372 Eh
Sum of electronic and zero-point Energies -1011.725865 Eh
Sum of electronic and thermal Energies -1011.708095 Eh
Sum of electronic and thermal Enthalpies -1011.707151 Eh
Sum of electronic and thermal Free Energies -1011.776700 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9022 1.2188 -1.1831 3.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4816 -133.2619 -122.0737 17.9560 0.7183 2.0466

JOB |

Energies

Energy Value Units
SCF Done: -1012.76613127 Eh

Energy Value Units
HF -1012.7661313 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6164 1.2212 -1.1307 3.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6293 -134.4704 -122.6735 17.9546 0.7466 2.4701

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