GENERAL INFO

Title: /22 22_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474366
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H16BIN3
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: -1295.69643819 Eh

Spin

S^2

S**2 before annihilation = 0.7626

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -0.7244 6.2111 6.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3108 -152.5483 -172.1879 9.5620 -9.0257 -2.8915

JOB |

Energies

Energy Value Units
SCF Done: -1295.69643819 Eh
Zero-point correction 0.325928 Eh
Thermal correction to Energy 0.347455 Eh
Thermal correction to Enthalpy 0.348399 Eh
Thermal correction to Gibbs Free Energy 0.270858 Eh
Sum of electronic and zero-point Energies -1295.370510 Eh
Sum of electronic and thermal Energies -1295.348983 Eh
Sum of electronic and thermal Enthalpies -1295.348039 Eh
Sum of electronic and thermal Free Energies -1295.425581 Eh

Spin

S^2

S**2 before annihilation = 0.7626

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1797 -0.7244 6.2111 6.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3108 -152.5483 -172.1879 9.5621 -9.0257 -2.8915

JOB |

Energies

Energy Value Units
SCF Done: -1296.75782981 Eh

Energy Value Units
HF -1296.7578298 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 -0.6524 6.2085 6.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2283 -152.7555 -173.8600 9.6338 -9.1438 -2.9680

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