GENERAL INFO

Title: /7 7_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475487
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H11BIN4O2
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: -1193.08231378 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2797 5.6226 -0.4473 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6878 -135.2847 -151.7132 13.7228 -2.9302 -3.6145

JOB |

Energies

Energy Value Units
SCF Done: -1193.08231378 Eh
Zero-point correction 0.231811 Eh
Thermal correction to Energy 0.252132 Eh
Thermal correction to Enthalpy 0.253076 Eh
Thermal correction to Gibbs Free Energy 0.175432 Eh
Sum of electronic and zero-point Energies -1192.850503 Eh
Sum of electronic and thermal Energies -1192.830182 Eh
Sum of electronic and thermal Enthalpies -1192.829237 Eh
Sum of electronic and thermal Free Energies -1192.906882 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2797 5.6226 -0.4473 8.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6878 -135.2847 -151.7132 13.7228 -2.9302 -3.6144

JOB |

Energies

Energy Value Units
SCF Done: -1194.06905951 Eh

Energy Value Units
HF -1194.0690595 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2047 5.4807 -0.3807 8.2874

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8808 -136.5751 -153.4079 13.8341 -3.1148 -3.7034

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