GENERAL INFO

Title: /104 104_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476256
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C18H23BIN4O
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: -1315.53907010 Eh

Spin

S^2

S**2 before annihilation = 0.7904

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3309 -0.2075 -1.2416 14.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2990 -165.3382 -161.6088 -20.3563 -9.8934 -12.8443

JOB |

Energies

Energy Value Units
SCF Done: -1315.53907010 Eh
Zero-point correction 0.393454 Eh
Thermal correction to Energy 0.419541 Eh
Thermal correction to Enthalpy 0.420486 Eh
Thermal correction to Gibbs Free Energy 0.333631 Eh
Sum of electronic and zero-point Energies -1315.145616 Eh
Sum of electronic and thermal Energies -1315.119529 Eh
Sum of electronic and thermal Enthalpies -1315.118585 Eh
Sum of electronic and thermal Free Energies -1315.205439 Eh

Spin

S^2

S**2 before annihilation = 0.7904

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3309 -0.2075 -1.2416 14.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.2990 -165.3382 -161.6088 -20.3563 -9.8934 -12.8444

JOB |

Energies

Energy Value Units
SCF Done: -1316.64324110 Eh

Energy Value Units
HF -1316.6432411 Eh

Spin

S^2

S**2 before annihilation = 0.7870

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.4928 -0.1246 -1.3190 14.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.5983 -166.7107 -162.2308 -20.6910 -10.0103 -12.8741

Report data Creative Commons License
This HTML file Creative Commons License