GENERAL INFO

Title: /47 47_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474945
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H19BIN2
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: -1090.53391804 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1291 1.0385 5.7792 7.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6166 -132.7651 -134.2435 2.5146 2.9055 -12.7743

JOB |

Energies

Energy Value Units
SCF Done: -1090.53391804 Eh
Zero-point correction 0.327522 Eh
Thermal correction to Energy 0.348130 Eh
Thermal correction to Enthalpy 0.349074 Eh
Thermal correction to Gibbs Free Energy 0.272931 Eh
Sum of electronic and zero-point Energies -1090.206396 Eh
Sum of electronic and thermal Energies -1090.185788 Eh
Sum of electronic and thermal Enthalpies -1090.184844 Eh
Sum of electronic and thermal Free Energies -1090.260987 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1291 1.0385 5.7792 7.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6166 -132.7651 -134.2435 2.5146 2.9055 -12.7743

JOB |

Energies

Energy Value Units
SCF Done: -1091.38235994 Eh

Energy Value Units
HF -1091.3823599 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9906 1.0843 5.6933 7.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9205 -133.9156 -135.3840 2.5662 2.9209 -13.0631

Report data Creative Commons License
This HTML file Creative Commons License