GENERAL INFO

Title: /114 114_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476481
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C15H19BCl3IN3
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: -2449.25618339 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -3.9478 1.6346 4.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5228 -158.6309 -186.1758 -11.5392 0.9655 -2.8359

JOB |

Energies

Energy Value Units
SCF Done: -2449.25618339 Eh
Zero-point correction 0.323018 Eh
Thermal correction to Energy 0.347731 Eh
Thermal correction to Enthalpy 0.348675 Eh
Thermal correction to Gibbs Free Energy 0.263128 Eh
Sum of electronic and zero-point Energies -2448.933166 Eh
Sum of electronic and thermal Energies -2448.908452 Eh
Sum of electronic and thermal Enthalpies -2448.907508 Eh
Sum of electronic and thermal Free Energies -2448.993056 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -3.9478 1.6346 4.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.5229 -158.6310 -186.1758 -11.5392 0.9655 -2.8359

JOB |

Energies

Energy Value Units
SCF Done: -2450.56436924 Eh

Energy Value Units
HF -2450.5643692 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9170 -4.1084 1.5368 4.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2310 -159.0933 -186.8975 -11.9345 0.8986 -3.2087

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