GENERAL INFO

Title: /69 69_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475480
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H23BIN2
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: -940.708478478 Eh

Spin

S^2

S**2 before annihilation = 0.7933

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2148 -4.1798 0.3403 5.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3181 -133.8185 -121.4626 1.5926 -1.4469 -3.6578

JOB |

Energies

Energy Value Units
SCF Done: -940.708478478 Eh
Zero-point correction 0.345134 Eh
Thermal correction to Energy 0.364740 Eh
Thermal correction to Enthalpy 0.365684 Eh
Thermal correction to Gibbs Free Energy 0.292924 Eh
Sum of electronic and zero-point Energies -940.363345 Eh
Sum of electronic and thermal Energies -940.343739 Eh
Sum of electronic and thermal Enthalpies -940.342795 Eh
Sum of electronic and thermal Free Energies -940.415554 Eh

Spin

S^2

S**2 before annihilation = 0.7933

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2148 -4.1798 0.3403 5.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3181 -133.8185 -121.4626 1.5926 -1.4469 -3.6578

JOB |

Energies

Energy Value Units
SCF Done: -941.403518549 Eh

Energy Value Units
HF -941.4035185 Eh

Spin

S^2

S**2 before annihilation = 0.7920

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2867 -4.1698 0.3850 5.9926

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0027 -134.1669 -122.3420 1.2254 -1.7671 -3.5913

Report data Creative Commons License
This HTML file Creative Commons License