GENERAL INFO

Title: /65 65_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475388
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C17H27BIN2
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: -1095.35648389 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 4.1471 0.9884 4.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3718 -138.0780 -145.8434 -6.8998 -1.2029 0.4851

JOB |

Energies

Energy Value Units
SCF Done: -1095.35648389 Eh
Zero-point correction 0.414235 Eh
Thermal correction to Energy 0.438666 Eh
Thermal correction to Enthalpy 0.439610 Eh
Thermal correction to Gibbs Free Energy 0.354531 Eh
Sum of electronic and zero-point Energies -1094.942249 Eh
Sum of electronic and thermal Energies -1094.917818 Eh
Sum of electronic and thermal Enthalpies -1094.916874 Eh
Sum of electronic and thermal Free Energies -1095.001953 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 4.1471 0.9884 4.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3719 -138.0780 -145.8434 -6.8998 -1.2029 0.4851

JOB |

Energies

Energy Value Units
SCF Done: -1096.21785301 Eh

Energy Value Units
HF -1096.217853 Eh

Spin

S^2

S**2 before annihilation = 0.7584

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3872 3.9589 1.0041 4.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1521 -139.0825 -147.1476 -6.5132 -1.2849 0.4835

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