GENERAL INFO

Title: /132 132_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476882
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H31BIN2O2
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: -1552.59730025 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 -5.1546 0.6734 5.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8727 -216.8384 -210.1599 -6.1348 -3.5194 3.9336

JOB |

Energies

Energy Value Units
SCF Done: -1552.59730025 Eh
Zero-point correction 0.518801 Eh
Thermal correction to Energy 0.549904 Eh
Thermal correction to Enthalpy 0.550848 Eh
Thermal correction to Gibbs Free Energy 0.450355 Eh
Sum of electronic and zero-point Energies -1552.078499 Eh
Sum of electronic and thermal Energies -1552.047396 Eh
Sum of electronic and thermal Enthalpies -1552.046452 Eh
Sum of electronic and thermal Free Energies -1552.146945 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 -5.1546 0.6734 5.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8727 -216.8384 -210.1599 -6.1348 -3.5194 3.9336

JOB |

Energies

Energy Value Units
SCF Done: -1553.94947638 Eh

Energy Value Units
HF -1553.9494764 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0992 -5.2831 0.6941 5.3295

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7216 -217.2637 -210.7036 -6.1558 -3.3273 3.2679

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