GENERAL INFO

Title: /35 35_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474677
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H18BINO
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: -1262.63337890 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7343 -6.9534 -1.5114 7.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1256 -165.9621 -172.3914 -0.2328 0.2263 7.1092

JOB |

Energies

Energy Value Units
SCF Done: -1262.63337890 Eh
Zero-point correction 0.338620 Eh
Thermal correction to Energy 0.360562 Eh
Thermal correction to Enthalpy 0.361506 Eh
Thermal correction to Gibbs Free Energy 0.281908 Eh
Sum of electronic and zero-point Energies -1262.294759 Eh
Sum of electronic and thermal Energies -1262.272817 Eh
Sum of electronic and thermal Enthalpies -1262.271873 Eh
Sum of electronic and thermal Free Energies -1262.351471 Eh

Spin

S^2

S**2 before annihilation = 0.7624

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7343 -6.9534 -1.5114 7.1535

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1255 -165.9621 -172.3914 -0.2328 0.2263 7.1092

JOB |

Energies

Energy Value Units
SCF Done: -1263.66688344 Eh

Energy Value Units
HF -1263.6668834 Eh

Spin

S^2

S**2 before annihilation = 0.7618

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7809 -6.8777 -1.5657 7.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5317 -166.4394 -173.0930 -0.4347 0.1496 6.8087

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