GENERAL INFO

Title: /25 25_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474439
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H18BIN
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: -882.960102521 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9443 -5.4021 0.1051 8.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5014 -109.9753 -113.2941 -15.0470 3.8799 2.7527

JOB |

Energies

Energy Value Units
SCF Done: -882.960102521 Eh
Zero-point correction 0.280492 Eh
Thermal correction to Energy 0.299871 Eh
Thermal correction to Enthalpy 0.300815 Eh
Thermal correction to Gibbs Free Energy 0.223026 Eh
Sum of electronic and zero-point Energies -882.679610 Eh
Sum of electronic and thermal Energies -882.660232 Eh
Sum of electronic and thermal Enthalpies -882.659288 Eh
Sum of electronic and thermal Free Energies -882.737076 Eh

Spin

S^2

S**2 before annihilation = 0.7549

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9443 -5.4021 0.1051 8.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5014 -109.9753 -113.2941 -15.0470 3.8800 2.7527

JOB |

Energies

Energy Value Units
SCF Done: -883.593374923 Eh

Energy Value Units
HF -883.5933749 Eh

Spin

S^2

S**2 before annihilation = 0.7551

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9875 -5.1967 0.1160 7.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2638 -110.2780 -114.0039 -15.1826 4.0099 2.8135

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