GENERAL INFO

Title: /62 62_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475327
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H20BIN
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: -884.238458737 Eh

Spin

S^2

S**2 before annihilation = 0.7892

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 2.1265 0.0009 2.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3467 -116.7305 -114.1091 -4.3399 -0.0163 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -884.238458737 Eh
Zero-point correction 0.307168 Eh
Thermal correction to Energy 0.324793 Eh
Thermal correction to Enthalpy 0.325737 Eh
Thermal correction to Gibbs Free Energy 0.256470 Eh
Sum of electronic and zero-point Energies -883.931291 Eh
Sum of electronic and thermal Energies -883.913666 Eh
Sum of electronic and thermal Enthalpies -883.912722 Eh
Sum of electronic and thermal Free Energies -883.981989 Eh

Spin

S^2

S**2 before annihilation = 0.7892

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8639 2.1265 0.0009 2.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3467 -116.7305 -114.1091 -4.3399 -0.0163 -0.0111

JOB |

Energies

Energy Value Units
SCF Done: -884.869060974 Eh

Energy Value Units
HF -884.869061 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8203 2.3186 0.0008 2.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9747 -117.7057 -114.6039 -4.2272 -0.0160 -0.0127

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