GENERAL INFO

Title: /131 131_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476848
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H22BIP
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: -1133.88142344 Eh

Spin

S^2

S**2 before annihilation = 0.7615

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5110 -6.0491 1.6138 6.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0172 -117.8593 -122.3863 4.2245 -8.5854 1.9640

JOB |

Energies

Energy Value Units
SCF Done: -1133.88142344 Eh
Zero-point correction 0.314006 Eh
Thermal correction to Energy 0.334234 Eh
Thermal correction to Enthalpy 0.335178 Eh
Thermal correction to Gibbs Free Energy 0.260445 Eh
Sum of electronic and zero-point Energies -1133.567418 Eh
Sum of electronic and thermal Energies -1133.547190 Eh
Sum of electronic and thermal Enthalpies -1133.546246 Eh
Sum of electronic and thermal Free Energies -1133.620978 Eh

Spin

S^2

S**2 before annihilation = 0.7615

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5110 -6.0491 1.6138 6.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0172 -117.8593 -122.3863 4.2245 -8.5853 1.9640

JOB |

Energies

Energy Value Units
SCF Done: -1134.54274930 Eh

Energy Value Units
HF -1134.5427493 Eh

Spin

S^2

S**2 before annihilation = 0.7608

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5571 6.1478 0.4979 6.6770

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2949 -119.4528 -120.7336 5.7838 7.0070 -0.6136

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