GENERAL INFO

Title: /104 104_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476257
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: -1315.50916373 Eh

Spin

S^2

S**2 before annihilation = 0.7623

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5156 -7.3312 -1.0036 12.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5638 -159.2768 -164.2202 4.5446 12.0251 8.1844

JOB |

Energies

Energy Value Units
SCF Done: -1315.50916373 Eh
Zero-point correction 0.392922 Eh
Thermal correction to Energy 0.419583 Eh
Thermal correction to Enthalpy 0.420527 Eh
Thermal correction to Gibbs Free Energy 0.330252 Eh
Sum of electronic and zero-point Energies -1315.116241 Eh
Sum of electronic and thermal Energies -1315.089581 Eh
Sum of electronic and thermal Enthalpies -1315.088637 Eh
Sum of electronic and thermal Free Energies -1315.178912 Eh

Spin

S^2

S**2 before annihilation = 0.7623

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5156 -7.3312 -1.0036 12.0541

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5639 -159.2768 -164.2202 4.5446 12.0251 8.1844

JOB |

Energies

Energy Value Units
SCF Done: -1316.61155209 Eh

Energy Value Units
HF -1316.6115521 Eh

Spin

S^2

S**2 before annihilation = 0.7621

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6949 -7.0813 -1.0208 12.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8001 -160.2819 -164.9921 4.2826 12.5512 8.3287

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