GENERAL INFO

Title: /28 28_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474497
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C21H17BIN2
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: -1241.63711013 Eh

Spin

S^2

S**2 before annihilation = 0.7650

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5669 4.9031 0.4326 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9198 -141.3401 -169.0760 -0.2682 -15.2482 6.5640

JOB |

Energies

Energy Value Units
SCF Done: -1241.63711013 Eh
Zero-point correction 0.332352 Eh
Thermal correction to Energy 0.353465 Eh
Thermal correction to Enthalpy 0.354409 Eh
Thermal correction to Gibbs Free Energy 0.277735 Eh
Sum of electronic and zero-point Energies -1241.304758 Eh
Sum of electronic and thermal Energies -1241.283645 Eh
Sum of electronic and thermal Enthalpies -1241.282701 Eh
Sum of electronic and thermal Free Energies -1241.359375 Eh

Spin

S^2

S**2 before annihilation = 0.7650

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5669 4.9031 0.4326 5.5513

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9198 -141.3400 -169.0760 -0.2681 -15.2482 6.5640

JOB |

Energies

Energy Value Units
SCF Done: -1242.64093370 Eh

Energy Value Units
HF -1242.6409337 Eh

Spin

S^2

S**2 before annihilation = 0.7649

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2973 4.7744 0.3962 5.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0011 -141.9904 -170.1147 -0.4766 -14.9587 6.4485

Report data Creative Commons License
This HTML file Creative Commons License