GENERAL INFO

Title: /119 119_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/476594
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C12H25BIN3P
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: -1299.74903798 Eh

Spin

S^2

S**2 before annihilation = 0.7620

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 7.1976 0.1903 7.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2617 -145.5140 -131.5568 -3.4667 1.5197 -0.8151

JOB |

Energies

Energy Value Units
SCF Done: -1299.74903798 Eh
Zero-point correction 0.365617 Eh
Thermal correction to Energy 0.389624 Eh
Thermal correction to Enthalpy 0.390568 Eh
Thermal correction to Gibbs Free Energy 0.308360 Eh
Sum of electronic and zero-point Energies -1299.383421 Eh
Sum of electronic and thermal Energies -1299.359414 Eh
Sum of electronic and thermal Enthalpies -1299.358470 Eh
Sum of electronic and thermal Free Energies -1299.440678 Eh

Spin

S^2

S**2 before annihilation = 0.7620

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4163 7.1976 0.1903 7.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2617 -145.5140 -131.5568 -3.4667 1.5197 -0.8151

JOB |

Energies

Energy Value Units
SCF Done: -1300.60334838 Eh

Energy Value Units
HF -1300.6033484 Eh

Spin

S^2

S**2 before annihilation = 0.7613

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4160 7.1350 0.2424 7.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4494 -146.4258 -132.3881 -3.1378 1.6029 -0.7227

Report data Creative Commons License
This HTML file Creative Commons License