GENERAL INFO

Title: /135 135_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476942
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H16BINSi3
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: -1483.49997535 Eh

Spin

S^2

S**2 before annihilation = 0.7614

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 4.7306 -0.3948 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0313 -117.2560 -118.6288 -6.8216 7.2729 2.5784

JOB |

Energies

Energy Value Units
SCF Done: -1483.49997535 Eh
Zero-point correction 0.197863 Eh
Thermal correction to Energy 0.214879 Eh
Thermal correction to Enthalpy 0.215823 Eh
Thermal correction to Gibbs Free Energy 0.149340 Eh
Sum of electronic and zero-point Energies -1483.302113 Eh
Sum of electronic and thermal Energies -1483.285097 Eh
Sum of electronic and thermal Enthalpies -1483.284152 Eh
Sum of electronic and thermal Free Energies -1483.350635 Eh

Spin

S^2

S**2 before annihilation = 0.7614

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0869 4.7306 -0.3948 4.8699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0313 -117.2560 -118.6288 -6.8216 7.2729 2.5784

JOB |

Energies

Energy Value Units
SCF Done: -1484.15810930 Eh

Energy Value Units
HF -1484.1581093 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0149 4.6091 -0.2854 4.7282

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3769 -117.6520 -118.8537 -6.4013 7.1507 2.3096

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