GENERAL INFO

Title: /55 55_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475138
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C25H39BIN2
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: -1407.23223599 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6971 -5.1030 -3.4189 7.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1542 -201.8360 -200.7343 -3.7962 -1.7035 4.0682

JOB |

Energies

Energy Value Units
SCF Done: -1407.23223599 Eh
Zero-point correction 0.603885 Eh
Thermal correction to Energy 0.635029 Eh
Thermal correction to Enthalpy 0.635973 Eh
Thermal correction to Gibbs Free Energy 0.537233 Eh
Sum of electronic and zero-point Energies -1406.628351 Eh
Sum of electronic and thermal Energies -1406.597207 Eh
Sum of electronic and thermal Enthalpies -1406.596263 Eh
Sum of electronic and thermal Free Energies -1406.695003 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6971 -5.1030 -3.4189 7.1692

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1542 -201.8360 -200.7343 -3.7962 -1.7035 4.0682

JOB |

Energies

Energy Value Units
SCF Done: -1408.41043054 Eh

Energy Value Units
HF -1408.4104305 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7039 -5.1075 -3.2884 7.1147

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8120 -203.1874 -201.5778 -3.4837 -1.4101 4.1814

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