GENERAL INFO

Title: /17 17_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474264
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C20H20BIN3O
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: -1335.22635926 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6057 6.1592 -1.3368 7.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0182 -152.0662 -157.6092 -11.3157 6.4790 2.5584

JOB |

Energies

Energy Value Units
SCF Done: -1335.22635926 Eh
Zero-point correction 0.364358 Eh
Thermal correction to Energy 0.390093 Eh
Thermal correction to Enthalpy 0.391038 Eh
Thermal correction to Gibbs Free Energy 0.299655 Eh
Sum of electronic and zero-point Energies -1334.862002 Eh
Sum of electronic and thermal Energies -1334.836266 Eh
Sum of electronic and thermal Enthalpies -1334.835322 Eh
Sum of electronic and thermal Free Energies -1334.926704 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6057 6.1592 -1.3368 7.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0182 -152.0662 -157.6093 -11.3157 6.4790 2.5584

JOB |

Energies

Energy Value Units
SCF Done: -1336.34337670 Eh

Energy Value Units
HF -1336.3433767 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6941 6.1857 -1.3679 7.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0465 -152.9707 -157.7820 -11.5401 6.5895 2.9186

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