GENERAL INFO

Title: /29 29_tBuI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477234
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H18BIN3
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: -954.352240353 Eh

Spin

S^2

S**2 before annihilation = 0.7893

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 -0.0931 -1.3557 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3284 -106.1022 -121.9429 -6.8797 2.8180 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -954.352240353 Eh
Zero-point correction 0.289139 Eh
Thermal correction to Energy 0.307481 Eh
Thermal correction to Enthalpy 0.308425 Eh
Thermal correction to Gibbs Free Energy 0.239229 Eh
Sum of electronic and zero-point Energies -954.063101 Eh
Sum of electronic and thermal Energies -954.044759 Eh
Sum of electronic and thermal Enthalpies -954.043815 Eh
Sum of electronic and thermal Free Energies -954.113011 Eh

Spin

S^2

S**2 before annihilation = 0.7893

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1210 -0.0931 -1.3557 1.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3284 -106.1021 -121.9429 -6.8797 2.8180 -0.1047

JOB |

Energies

Energy Value Units
SCF Done: -955.067396495 Eh

Energy Value Units
HF -955.0673965 Eh

Spin

S^2

S**2 before annihilation = 0.7873

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1390 0.0449 -1.4342 1.8320

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8025 -106.1203 -122.5653 -6.9674 3.0711 -0.2614

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