GENERAL INFO

Title: /10 10_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474089
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: -940.465910991 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2001 -4.2534 0.0030 6.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7244 -110.5104 -121.0900 -13.8259 -0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -940.465910991 Eh
Zero-point correction 0.270598 Eh
Thermal correction to Energy 0.290865 Eh
Thermal correction to Enthalpy 0.291809 Eh
Thermal correction to Gibbs Free Energy 0.213142 Eh
Sum of electronic and zero-point Energies -940.195313 Eh
Sum of electronic and thermal Energies -940.175046 Eh
Sum of electronic and thermal Enthalpies -940.174102 Eh
Sum of electronic and thermal Free Energies -940.252769 Eh

Spin

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2001 -4.2534 0.0030 6.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7245 -110.5104 -121.0900 -13.8259 -0.0007 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -941.163898610 Eh

Energy Value Units
HF -941.1638986 Eh

Spin

S^2

S**2 before annihilation = 0.7554

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2867 -4.0757 0.0032 6.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4557 -110.5885 -121.6700 -14.0136 -0.0018 -0.0007

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