GENERAL INFO

Title: /45 45_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474898
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H17BIN4
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: -932.307813657 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9082 -1.5322 0.6614 6.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6801 -100.5692 -113.2929 -13.8386 0.9652 0.8868

JOB |

Energies

Energy Value Units
SCF Done: -932.307813657 Eh
Zero-point correction 0.271109 Eh
Thermal correction to Energy 0.289594 Eh
Thermal correction to Enthalpy 0.290538 Eh
Thermal correction to Gibbs Free Energy 0.221232 Eh
Sum of electronic and zero-point Energies -932.036704 Eh
Sum of electronic and thermal Energies -932.018220 Eh
Sum of electronic and thermal Enthalpies -932.017276 Eh
Sum of electronic and thermal Free Energies -932.086582 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9082 -1.5322 0.6614 6.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6801 -100.5692 -113.2929 -13.8386 0.9652 0.8868

JOB |

Energies

Energy Value Units
SCF Done: -933.000192609 Eh

Energy Value Units
HF -933.0001926 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9153 -1.2132 0.6594 6.0743

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1340 -100.9374 -114.3249 -14.3302 0.7623 0.8726

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