GENERAL INFO

Title: /101 101_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476206
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: -1704.92859936 Eh

Spin

S^2

S**2 before annihilation = 0.7548

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.0617 -0.3624 6.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7785 -125.6744 -116.2864 -3.6905 -1.3070 -5.0434

JOB |

Energies

Energy Value Units
SCF Done: -1704.92859936 Eh
Zero-point correction 0.253900 Eh
Thermal correction to Energy 0.274175 Eh
Thermal correction to Enthalpy 0.275120 Eh
Thermal correction to Gibbs Free Energy 0.201518 Eh
Sum of electronic and zero-point Energies -1704.674699 Eh
Sum of electronic and thermal Energies -1704.654424 Eh
Sum of electronic and thermal Enthalpies -1704.653480 Eh
Sum of electronic and thermal Free Energies -1704.727081 Eh

Spin

S^2

S**2 before annihilation = 0.7548

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2334 -1.0617 -0.3624 6.3336

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7785 -125.6744 -116.2864 -3.6905 -1.3070 -5.0434

JOB |

Energies

Energy Value Units
SCF Done: -1705.77530181 Eh

Energy Value Units
HF -1705.7753018 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1057 -0.9922 -0.3546 6.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9435 -126.2087 -117.2023 -2.8909 -0.9933 -4.9066

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