GENERAL INFO

Title: /73 73_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475586
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C24H24B2IN4
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: -1494.25539880 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1792 -1.4157 -2.6914 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8475 -184.6189 -202.1942 -9.8891 -12.0535 17.6655

JOB |

Energies

Energy Value Units
SCF Done: -1494.25539880 Eh
Zero-point correction 0.442906 Eh
Thermal correction to Energy 0.471026 Eh
Thermal correction to Enthalpy 0.471970 Eh
Thermal correction to Gibbs Free Energy 0.378570 Eh
Sum of electronic and zero-point Energies -1493.812493 Eh
Sum of electronic and thermal Energies -1493.784373 Eh
Sum of electronic and thermal Enthalpies -1493.783429 Eh
Sum of electronic and thermal Free Energies -1493.876828 Eh

Spin

S^2

S**2 before annihilation = 0.7576

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1792 -1.4157 -2.6914 3.2617

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.8476 -184.6189 -202.1942 -9.8891 -12.0535 17.6656

JOB |

Energies

Energy Value Units
SCF Done: -1495.53524634 Eh

Energy Value Units
HF -1495.5352463 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3364 -1.5183 -2.6324 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5694 -186.3780 -203.1173 -8.6094 -11.9370 17.4961

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