GENERAL INFO

Title: /104 104_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476261
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H27BIN4O
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: -1241.83079796 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3019 -2.0374 0.2330 12.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9607 -180.7729 -151.6682 14.0949 -6.7601 1.3273

JOB |

Energies

Energy Value Units
SCF Done: -1241.83079796 Eh
Zero-point correction 0.421571 Eh
Thermal correction to Energy 0.450199 Eh
Thermal correction to Enthalpy 0.451143 Eh
Thermal correction to Gibbs Free Energy 0.358147 Eh
Sum of electronic and zero-point Energies -1241.409227 Eh
Sum of electronic and thermal Energies -1241.380599 Eh
Sum of electronic and thermal Enthalpies -1241.379655 Eh
Sum of electronic and thermal Free Energies -1241.472651 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3019 -2.0374 0.2330 12.4717

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9607 -180.7729 -151.6682 14.0949 -6.7601 1.3273

JOB |

Energies

Energy Value Units
SCF Done: -1242.85838857 Eh

Energy Value Units
HF -1242.8583886 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1306 -2.1911 0.2865 12.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3990 -183.3045 -152.5986 14.6815 -6.8596 0.9791

Report data Creative Commons License
This HTML file Creative Commons License