GENERAL INFO

Title: /24 24_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474410
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C34H34B2IN4
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: -1881.03572316 Eh

Spin

S^2

S**2 before annihilation = 0.7763

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3785 0.8224 2.2843 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3538 -249.7120 -261.5088 0.1846 -1.7353 -1.5058

JOB |

Energies

Energy Value Units
SCF Done: -1881.03572316 Eh
Zero-point correction 0.612511 Eh
Thermal correction to Energy 0.649165 Eh
Thermal correction to Enthalpy 0.650109 Eh
Thermal correction to Gibbs Free Energy 0.537534 Eh
Sum of electronic and zero-point Energies -1880.423213 Eh
Sum of electronic and thermal Energies -1880.386558 Eh
Sum of electronic and thermal Enthalpies -1880.385614 Eh
Sum of electronic and thermal Free Energies -1880.498190 Eh

Spin

S^2

S**2 before annihilation = 0.7763

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3785 0.8223 2.2843 3.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.3538 -249.7120 -261.5088 0.1846 -1.7353 -1.5058

JOB |

Energies

Energy Value Units
SCF Done: -1882.71294550 Eh

Energy Value Units
HF -1882.7129455 Eh

Spin

S^2

S**2 before annihilation = 0.7764

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3505 0.7574 2.1606 3.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3712 -251.0230 -262.4980 0.4724 -1.4539 -1.3491

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