GENERAL INFO

Title: /119 119_tBuI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476598
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C10H29BIN3P
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: -1226.07309003 Eh

Spin

S^2

S**2 before annihilation = 0.7547

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4000 6.1883 -0.1291 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8109 -140.8763 -127.7474 -3.1665 0.1565 1.0354

JOB |

Energies

Energy Value Units
SCF Done: -1226.07309003 Eh
Zero-point correction 0.394042 Eh
Thermal correction to Energy 0.420099 Eh
Thermal correction to Enthalpy 0.421043 Eh
Thermal correction to Gibbs Free Energy 0.334024 Eh
Sum of electronic and zero-point Energies -1225.679048 Eh
Sum of electronic and thermal Energies -1225.652992 Eh
Sum of electronic and thermal Enthalpies -1225.652047 Eh
Sum of electronic and thermal Free Energies -1225.739066 Eh

Spin

S^2

S**2 before annihilation = 0.7547

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4000 6.1883 -0.1291 6.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8109 -140.8763 -127.7474 -3.1665 0.1565 1.0354

JOB |

Energies

Energy Value Units
SCF Done: -1226.85241189 Eh

Energy Value Units
HF -1226.8524119 Eh

Spin

S^2

S**2 before annihilation = 0.7550

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3860 6.1418 -0.1745 6.5913

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0766 -142.0078 -128.8388 -2.9642 0.2660 0.9332

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