GENERAL INFO

Title: /27 27_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474477
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C19H15BIN4
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: -1273.66178650 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8589 1.3851 5.7269 7.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3375 -152.0025 -166.8065 3.8705 -3.6471 -7.6794

JOB |

Energies

Energy Value Units
SCF Done: -1273.66178650 Eh
Zero-point correction 0.308726 Eh
Thermal correction to Energy 0.329819 Eh
Thermal correction to Enthalpy 0.330764 Eh
Thermal correction to Gibbs Free Energy 0.253208 Eh
Sum of electronic and zero-point Energies -1273.353060 Eh
Sum of electronic and thermal Energies -1273.331967 Eh
Sum of electronic and thermal Enthalpies -1273.331023 Eh
Sum of electronic and thermal Free Energies -1273.408579 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8589 1.3851 5.7270 7.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3375 -152.0024 -166.8065 3.8705 -3.6471 -7.6794

JOB |

Energies

Energy Value Units
SCF Done: -1274.70458070 Eh

Energy Value Units
HF -1274.7045807 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5958 1.4641 5.7841 6.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3256 -152.5094 -168.3807 3.8653 -3.5241 -8.1049

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