GENERAL INFO

Title: /10 10_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474088
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H17B2IN3
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: -940.504118507 Eh

Spin

S^2

S**2 before annihilation = 0.7590

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4028 5.5905 1.1171 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0628 -105.8780 -121.0293 15.5443 -0.3045 0.3527

JOB |

Energies

Energy Value Units
SCF Done: -940.504118507 Eh
Zero-point correction 0.275085 Eh
Thermal correction to Energy 0.293335 Eh
Thermal correction to Enthalpy 0.294279 Eh
Thermal correction to Gibbs Free Energy 0.224736 Eh
Sum of electronic and zero-point Energies -940.229034 Eh
Sum of electronic and thermal Energies -940.210783 Eh
Sum of electronic and thermal Enthalpies -940.209839 Eh
Sum of electronic and thermal Free Energies -940.279383 Eh

Spin

S^2

S**2 before annihilation = 0.7590

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4028 5.5905 1.1171 6.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0628 -105.8780 -121.0293 15.5443 -0.3045 0.3527

JOB |

Energies

Energy Value Units
SCF Done: -941.203139507 Eh

Energy Value Units
HF -941.2031395 Eh

Spin

S^2

S**2 before annihilation = 0.7587

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4118 5.4724 1.1481 6.0895

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2179 -106.1921 -121.5943 15.4960 -0.4656 0.3771

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