GENERAL INFO

Title: /22 22_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474365
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: -1295.72374110 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1963 -0.2401 -0.7179 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8886 -147.8087 -174.5596 -10.4151 -10.6559 -2.6319

JOB |

Energies

Energy Value Units
SCF Done: -1295.72374110 Eh
Zero-point correction 0.325772 Eh
Thermal correction to Energy 0.346972 Eh
Thermal correction to Enthalpy 0.347916 Eh
Thermal correction to Gibbs Free Energy 0.270796 Eh
Sum of electronic and zero-point Energies -1295.397969 Eh
Sum of electronic and thermal Energies -1295.376770 Eh
Sum of electronic and thermal Enthalpies -1295.375825 Eh
Sum of electronic and thermal Free Energies -1295.452945 Eh

Spin

S^2

S**2 before annihilation = 0.7904

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1963 -0.2401 -0.7179 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8886 -147.8087 -174.5596 -10.4151 -10.6559 -2.6319

JOB |

Energies

Energy Value Units
SCF Done: -1296.78640194 Eh

Energy Value Units
HF -1296.7864019 Eh

Spin

S^2

S**2 before annihilation = 0.7891

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3476 -0.1588 -0.6719 1.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3803 -147.7256 -175.4871 -10.6669 -10.7845 -2.7223

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