GENERAL INFO

Title: /135 135_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476945
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: -1483.47662072 Eh

Spin

S^2

S**2 before annihilation = 0.7536

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6712 0.1913 1.5355 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4737 -112.3440 -126.6001 0.0599 -1.3299 -0.3252

JOB |

Energies

Energy Value Units
SCF Done: -1483.47662072 Eh
Zero-point correction 0.195849 Eh
Thermal correction to Energy 0.213688 Eh
Thermal correction to Enthalpy 0.214632 Eh
Thermal correction to Gibbs Free Energy 0.142402 Eh
Sum of electronic and zero-point Energies -1483.280771 Eh
Sum of electronic and thermal Energies -1483.262933 Eh
Sum of electronic and thermal Enthalpies -1483.261989 Eh
Sum of electronic and thermal Free Energies -1483.334219 Eh

Spin

S^2

S**2 before annihilation = 0.7536

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6712 0.1913 1.5355 3.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4737 -112.3440 -126.6001 0.0598 -1.3299 -0.3252

JOB |

Energies

Energy Value Units
SCF Done: -1484.13834843 Eh

Energy Value Units
HF -1484.1383484 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4700 0.1809 1.4470 2.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0699 -112.6063 -126.9259 0.0591 -1.3503 -0.2884

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