GENERAL INFO

Title: /101 101_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476205
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C9H17BCl2IN2
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: -1704.90612437 Eh

Spin

S^2

S**2 before annihilation = 0.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -0.3326 1.7609 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6273 -126.4717 -129.3241 4.4434 3.6215 -12.6047

JOB |

Energies

Energy Value Units
SCF Done: -1704.90612437 Eh
Zero-point correction 0.254818 Eh
Thermal correction to Energy 0.274618 Eh
Thermal correction to Enthalpy 0.275562 Eh
Thermal correction to Gibbs Free Energy 0.202231 Eh
Sum of electronic and zero-point Energies -1704.651307 Eh
Sum of electronic and thermal Energies -1704.631506 Eh
Sum of electronic and thermal Enthalpies -1704.630562 Eh
Sum of electronic and thermal Free Energies -1704.703893 Eh

Spin

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2751 -0.3326 1.7609 1.8130

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6273 -126.4717 -129.3241 4.4434 3.6215 -12.6047

JOB |

Energies

Energy Value Units
SCF Done: -1705.75675575 Eh

Energy Value Units
HF -1705.7567557 Eh

Spin

S^2

S**2 before annihilation = 0.7576

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2335 -0.5393 1.6583 1.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5196 -127.5223 -129.9981 4.4588 3.3881 -12.4254

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