GENERAL INFO

Title: /114 114_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476482
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: -2449.27569032 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3615 -5.2095 3.6743 7.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8646 -190.9294 -180.5099 1.6161 -6.3928 11.3357

JOB |

Energies

Energy Value Units
SCF Done: -2449.27569032 Eh
Zero-point correction 0.321963 Eh
Thermal correction to Energy 0.347291 Eh
Thermal correction to Enthalpy 0.348235 Eh
Thermal correction to Gibbs Free Energy 0.262015 Eh
Sum of electronic and zero-point Energies -2448.953728 Eh
Sum of electronic and thermal Energies -2448.928399 Eh
Sum of electronic and thermal Enthalpies -2448.927455 Eh
Sum of electronic and thermal Free Energies -2449.013676 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3615 -5.2095 3.6743 7.2068

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8646 -190.9294 -180.5099 1.6161 -6.3928 11.3357

JOB |

Energies

Energy Value Units
SCF Done: -2450.58145415 Eh

Energy Value Units
HF -2450.5814541 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5985 -5.1355 3.5339 7.1980

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7600 -192.3473 -181.1182 2.0777 -6.6780 10.9883

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