GENERAL INFO

Title: /106 106_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476296
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C23H31BIN2
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: -1326.22112639 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 -7.1771 1.8858 7.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7857 -191.3319 -182.8570 2.9681 -0.6817 9.3005

JOB |

Energies

Energy Value Units
SCF Done: -1326.22112639 Eh
Zero-point correction 0.494140 Eh
Thermal correction to Energy 0.523308 Eh
Thermal correction to Enthalpy 0.524252 Eh
Thermal correction to Gibbs Free Energy 0.428080 Eh
Sum of electronic and zero-point Energies -1325.726986 Eh
Sum of electronic and thermal Energies -1325.697818 Eh
Sum of electronic and thermal Enthalpies -1325.696874 Eh
Sum of electronic and thermal Free Energies -1325.793046 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7378 -7.1771 1.8858 7.6215

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7857 -191.3319 -182.8570 2.9681 -0.6817 9.3005

JOB |

Energies

Energy Value Units
SCF Done: -1327.31760533 Eh

Energy Value Units
HF -1327.3176053 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7509 -7.1135 1.7944 7.5423

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6538 -192.9556 -183.7141 3.3316 -0.8422 9.0891

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