GENERAL INFO

Title: /24 24_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474411
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: -1881.05863571 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5187 0.3464 -5.1564 5.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3649 -237.5225 -263.1207 3.5369 -5.9745 2.2731

JOB |

Energies

Energy Value Units
SCF Done: -1881.05863571 Eh
Zero-point correction 0.611569 Eh
Thermal correction to Energy 0.649170 Eh
Thermal correction to Enthalpy 0.650114 Eh
Thermal correction to Gibbs Free Energy 0.534786 Eh
Sum of electronic and zero-point Energies -1880.447067 Eh
Sum of electronic and thermal Energies -1880.409466 Eh
Sum of electronic and thermal Enthalpies -1880.408522 Eh
Sum of electronic and thermal Free Energies -1880.523849 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5187 0.3464 -5.1564 5.7491

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.3649 -237.5225 -263.1207 3.5369 -5.9744 2.2731

JOB |

Energies

Energy Value Units
SCF Done: -1882.73369046 Eh

Energy Value Units
HF -1882.7336905 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4419 0.3561 -5.1082 5.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4086 -239.0557 -264.7286 3.4507 -6.1123 2.3253

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