GENERAL INFO

Title: /61 61_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475306
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H51BIN2
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: -1757.03404864 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7167 0.6474 -6.9735 7.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3908 -240.7063 -266.5884 5.5548 0.2470 -0.2135

JOB |

Energies

Energy Value Units
SCF Done: -1757.03404864 Eh
Zero-point correction 0.783165 Eh
Thermal correction to Energy 0.827058 Eh
Thermal correction to Enthalpy 0.828002 Eh
Thermal correction to Gibbs Free Energy 0.704410 Eh
Sum of electronic and zero-point Energies -1756.250884 Eh
Sum of electronic and thermal Energies -1756.206990 Eh
Sum of electronic and thermal Enthalpies -1756.206046 Eh
Sum of electronic and thermal Free Energies -1756.329639 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7167 0.6474 -6.9735 7.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3909 -240.7063 -266.5883 5.5548 0.2470 -0.2134

JOB |

Energies

Energy Value Units
SCF Done: -1758.58376360 Eh

Energy Value Units
HF -1758.5837636 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6804 0.6528 -6.8403 7.0739

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.3330 -242.5396 -268.6043 5.9977 0.1436 -0.0092

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