GENERAL INFO

Title: /56 56_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475177
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H22BIP
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: -1286.15214580 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0848 3.9356 0.1005 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0386 -146.3310 -137.2478 10.3266 -2.5120 -2.8569

JOB |

Energies

Energy Value Units
SCF Done: -1286.15214580 Eh
Zero-point correction 0.335818 Eh
Thermal correction to Energy 0.358339 Eh
Thermal correction to Enthalpy 0.359283 Eh
Thermal correction to Gibbs Free Energy 0.277969 Eh
Sum of electronic and zero-point Energies -1285.816328 Eh
Sum of electronic and thermal Energies -1285.793807 Eh
Sum of electronic and thermal Enthalpies -1285.792863 Eh
Sum of electronic and thermal Free Energies -1285.874177 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0848 3.9356 0.1005 7.2473

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0386 -146.3310 -137.2478 10.3266 -2.5120 -2.8569

JOB |

Energies

Energy Value Units
SCF Done: -1286.96755774 Eh

Energy Value Units
HF -1286.9675577 Eh

Spin

S^2

S**2 before annihilation = 0.7549

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0624 3.8561 0.0556 7.1850

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8657 -146.6248 -137.9202 10.3673 -2.5962 -2.7840

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