GENERAL INFO

Title: /68 68_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475459
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C39H62BFIN2
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: -2053.84743494 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6066 3.0585 -3.9293 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6924 -285.7194 -293.2065 -1.6741 -1.2308 -1.9731

JOB |

Energies

Energy Value Units
SCF Done: -2053.84743494 Eh
Zero-point correction 0.943485 Eh
Thermal correction to Energy 0.994494 Eh
Thermal correction to Enthalpy 0.995438 Eh
Thermal correction to Gibbs Free Energy 0.861236 Eh
Sum of electronic and zero-point Energies -2052.903950 Eh
Sum of electronic and thermal Energies -2052.852941 Eh
Sum of electronic and thermal Enthalpies -2052.851997 Eh
Sum of electronic and thermal Free Energies -2052.986199 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6066 3.0585 -3.9293 5.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.6925 -285.7194 -293.2065 -1.6741 -1.2308 -1.9731

JOB |

Energies

Energy Value Units
SCF Done: -2055.72365442 Eh

Energy Value Units
HF -2055.7236544 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6537 3.0523 -3.7944 5.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-282.9696 -288.1974 -295.2583 -1.5060 -0.9925 -1.9030

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